cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/mcaflgrfjyyjmt-uhfffaoysa-n.1
title: trimethyl-[2-[7-(2-trimethylsilylethynyl)quinoxalin-6-yl]ethynyl]silane
title: InChI=1S/C18H22N2Si2/c1-21(2,3)11-7-15-13-17-18(20-10-9-19-17)14-16(15)8-12-22(4,5)6/h9-10,13-14H,1-6H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C18H22N2Si2/c1-21(2,3)11-7-15-13-17-18(20-10-9-19-17)14-16(15)8-12-22(4,5)6/h9-10,13-14H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: C[Si](C#Cc1cc2nccnc2cc1C#C[Si](C)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: trimethyl-[2-[7-(2-trimethylsilylethynyl)quinoxalin-6-yl]ethynyl]silane.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-27648

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/mcaflgrfjyyjmt-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (trimethyl-[2-[7-(2-trimethylsilylethynyl)quinoxalin-6-yl]ethynyl]silane)
title: InChI=1S/C18H22N2Si2/c1-21(2,3)11-7-15-13-17-18(20-10-9-19-17)14-16(15)8-12-22(4,5)6/h9-10,13-14H,1-6H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/drebwzuvvmbwmk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H33N/c1-18-10-9-11-19(2)26(18)29-24-14-12-20(27(3,4)5)16-22(24)23-17-21(28(6,7)8)13-15-25(23)29/h9-17H,1-8H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/drebwzuvvmbwmk-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H33N/c1-18-10-9-11-19(2)26(18)29-24-14-12-20(27(3,4)5)16-22(24)23-17-21(28(6,7)8)13-15-25(23)29/h9-17H,1-8H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/drebwzuvvmbwmk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H33N/c1-18-10-9-11-19(2)26(18)29-24-14-12-20(27(3,4)5)16-22(24)23-17-21(28(6,7)8)13-15-25(23)29/h9-17H,1-8H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/drebwzuvvmbwmk-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H33N/c1-18-10-9-11-19(2)26(18)29-24-14-12-20(27(3,4)5)16-22(24)23-17-21(28(6,7)8)13-15-25(23)29/h9-17H,1-8H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/drebwzuvvmbwmk-uhfffaoysa-n.1
title: 3,6-di-tert-butyl-9-(2,6-dimethylphenyl)-9H-carbazole
title: InChI=1S/C28H33N/c1-18-10-9-11-19(2)26(18)29-24-14-12-20(27(3,4)5)16-22(24)23-17-21(28(6,7)8)13-15-25(23)29/h9-17H,1-8H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C28H33N/c1-18-10-9-11-19(2)26(18)29-24-14-12-20(27(3,4)5)16-22(24)23-17-21(28(6,7)8)13-15-25(23)29/h9-17H,1-8H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cccc(c1n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-27655

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 57.4 - 66.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/drebwzuvvmbwmk-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H33N/c1-18-10-9-11-19(2)26(18)29-24-14-12-20(27(3,4)5)16-22(24)23-17-21(28(6,7)8)13-15-25(23)29/h9-17H,1-8H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/drvvjdydpqjega-uhfffaoysa-k/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H17N5O.Au.3BrH/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;;;;/h5-6,8-10H,3-4,7H2,1-2H3;;3*1H/q;+3;;;/p-3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/drvvjdydpqjega-uhfffaoysa-k/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C15H17N5O.Au.3BrH/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;;;;/h5-6,8-10H,3-4,7H2,1-2H3;;3*1H/q;+3;;;/p-3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/drvvjdydpqjega-uhfffaoysa-k/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C15H17N5O.Au.3BrH/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;;;;/h5-6,8-10H,3-4,7H2,1-2H3;;3*1H/q;+3;;;/p-3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/drvvjdydpqjega-uhfffaoysa-k/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H17N5O.Au.3BrH/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;;;;/h5-6,8-10H,3-4,7H2,1-2H3;;3*1H/q;+3;;;/p-3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/drvvjdydpqjega-uhfffaoysa-k/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C15H17N5O.Au.3BrH/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;;;;/h5-6,8-10H,3-4,7H2,1-2H3;;3*1H/q;+3;;;/p-3

description: dataset for elemental analysis (EA)
DOI: 10.14272/drvvjdydpqjega-uhfffaoysa-k.1
title: [2-(4-butyl-1H-1,2,3-triazol-1-yl)-3-methoxyquinoxaline]tribromogold
title: InChI=1S/C15H17N5O.Au.3BrH/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;;;;/h5-6,8-10H,3-4,7H2,1-2H3;;3*1H/q;+3;;;/p-3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C15H17N5O.Au.3BrH/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;;;;/h5-6,8-10H,3-4,7H2,1-2H3;;3*1H/q;+3;;;/p-3, and canonical SMILES descriptor[cheminf_000007]: Br[Au](Br)Br.CCCCc1nnn(c1)c1nc2ccccc2nc1OC, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-29760

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001075 | elemental analysis (EA)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/drvvjdydpqjega-uhfffaoysa-k/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H17N5O.Au.3BrH/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;;;;/h5-6,8-10H,3-4,7H2,1-2H3;;3*1H/q;+3;;;/p-3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/drvvjdydpqjega-uhfffaoysa-k/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H17N5O.Au.3BrH/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;;;;/h5-6,8-10H,3-4,7H2,1-2H3;;3*1H/q;+3;;;/p-3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/xqqzutagfprrei-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-17(22-15)18-11-25(24-23-18)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/xqqzutagfprrei-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-17(22-15)18-11-25(24-23-18)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xqqzutagfprrei-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-17(22-15)18-11-25(24-23-18)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/xqqzutagfprrei-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-17(22-15)18-11-25(24-23-18)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xqqzutagfprrei-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-17(22-15)18-11-25(24-23-18)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/xqqzutagfprrei-uhfffaoysa-n.1
title: 2-(1-(quinoxalin-6-yl)-1H-1,2,3-triazol-4-yl)quinoxaline
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-17(22-15)18-11-25(24-23-18)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-17(22-15)18-11-25(24-23-18)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)nc(cn2)c1nnn(c1)c1ccc2c(c1)nccn2, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-29826

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 195.0 - 219.7 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/xqqzutagfprrei-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-17(22-15)18-11-25(24-23-18)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/llkoaclgsrqdnn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(3-chloro-2-methylphenyl)tetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C15H11ClN6/c1-9-10(16)5-4-7-11(9)17-14-15-19-20-21-22(15)13-8-3-2-6-12(13)18-14/h2-8H,1H3,(H,17,18)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/llkoaclgsrqdnn-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (N-(3-chloro-2-methylphenyl)tetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C15H11ClN6/c1-9-10(16)5-4-7-11(9)17-14-15-19-20-21-22(15)13-8-3-2-6-12(13)18-14/h2-8H,1H3,(H,17,18)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/llkoaclgsrqdnn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-(3-chloro-2-methylphenyl)tetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C15H11ClN6/c1-9-10(16)5-4-7-11(9)17-14-15-19-20-21-22(15)13-8-3-2-6-12(13)18-14/h2-8H,1H3,(H,17,18)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/llkoaclgsrqdnn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-(3-chloro-2-methylphenyl)tetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C15H11ClN6/c1-9-10(16)5-4-7-11(9)17-14-15-19-20-21-22(15)13-8-3-2-6-12(13)18-14/h2-8H,1H3,(H,17,18)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/llkoaclgsrqdnn-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (N-(3-chloro-2-methylphenyl)tetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C15H11ClN6/c1-9-10(16)5-4-7-11(9)17-14-15-19-20-21-22(15)13-8-3-2-6-12(13)18-14/h2-8H,1H3,(H,17,18)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/llkoaclgsrqdnn-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (N-(3-chloro-2-methylphenyl)tetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C15H11ClN6/c1-9-10(16)5-4-7-11(9)17-14-15-19-20-21-22(15)13-8-3-2-6-12(13)18-14/h2-8H,1H3,(H,17,18)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/llkoaclgsrqdnn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N-(3-chloro-2-methylphenyl)tetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C15H11ClN6/c1-9-10(16)5-4-7-11(9)17-14-15-19-20-21-22(15)13-8-3-2-6-12(13)18-14/h2-8H,1H3,(H,17,18)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/llkoaclgsrqdnn-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) (N-(3-chloro-2-methylphenyl)tetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C15H11ClN6/c1-9-10(16)5-4-7-11(9)17-14-15-19-20-21-22(15)13-8-3-2-6-12(13)18-14/h2-8H,1H3,(H,17,18)

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/llkoaclgsrqdnn-uhfffaoysa-n.1
title: N-(3-chloro-2-methylphenyl)tetrazolo[1,5-a]quinoxalin-4-amine
title: InChI=1S/C15H11ClN6/c1-9-10(16)5-4-7-11(9)17-14-15-19-20-21-22(15)13-8-3-2-6-12(13)18-14/h2-8H,1H3,(H,17,18)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C15H11ClN6/c1-9-10(16)5-4-7-11(9)17-14-15-19-20-21-22(15)13-8-3-2-6-12(13)18-14/h2-8H,1H3,(H,17,18), and canonical SMILES descriptor[cheminf_000007]: Cc1c(Cl)cccc1Nc1nc2ccccc2n2c1nnn2, and by the IUPAC name[cheminf_000107]: N-(3-chloro-2-methylphenyl)tetrazolo[1,5-a]quinoxalin-4-amine.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-24177

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 193.0 - 226.5 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/llkoaclgsrqdnn-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (N-(3-chloro-2-methylphenyl)tetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C15H11ClN6/c1-9-10(16)5-4-7-11(9)17-14-15-19-20-21-22(15)13-8-3-2-6-12(13)18-14/h2-8H,1H3,(H,17,18)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fvxpghawnrhhjd-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (6,7-dibromo-1,4-dihydroquinoxaline-2,3-dione)
title: InChI=1S/C8H4Br2N2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/fvxpghawnrhhjd-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6,7-dibromo-1,4-dihydroquinoxaline-2,3-dione)
title: InChI=1S/C8H4Br2N2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/fvxpghawnrhhjd-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (6,7-dibromo-1,4-dihydroquinoxaline-2,3-dione)
title: InChI=1S/C8H4Br2N2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/fvxpghawnrhhjd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6,7-dibromo-1,4-dihydroquinoxaline-2,3-dione)
title: InChI=1S/C8H4Br2N2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/fvxpghawnrhhjd-uhfffaoysa-n.1
title: 6,7-dibromo-1,4-dihydroquinoxaline-2,3-dione
title: InChI=1S/C8H4Br2N2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C8H4Br2N2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14), and canonical SMILES descriptor[cheminf_000007]: Brc1cc2[nH]c(=O)c(=O)[nH]c2cc1Br, and by the IUPAC name[cheminf_000107]: 6,7-dibromo-1,4-dihydroquinoxaline-2,3-dione.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 CS(C)=O
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-21619

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/fvxpghawnrhhjd-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (6,7-dibromo-1,4-dihydroquinoxaline-2,3-dione)
title: InChI=1S/C8H4Br2N2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)