cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/vonvrdpvtkcpkg-uhfffaoysa-n.1
title: 1,4-bis(3-isopropylquinoxalin-2-yl)benzene
title: InChI=1S/C28H26N4/c1-17(2)25-27(31-23-11-7-5-9-21(23)29-25)19-13-15-20(16-14-19)28-26(18(3)4)30-22-10-6-8-12-24(22)32-28/h5-18H,1-4H3

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/C28H26N4/c1-17(2)25-27(31-23-11-7-5-9-21(23)29-25)19-13-15-20(16-14-19)28-26(18(3)4)30-22-10-6-8-12-24(22)32-28/h5-18H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1nc2ccccc2nc1c1ccc(cc1)c1nc2ccccc2nc1C(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-21855

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 255.0 - 255.8 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/vonvrdpvtkcpkg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H26N4/c1-17(2)25-27(31-23-11-7-5-9-21(23)29-25)19-13-15-20(16-14-19)28-26(18(3)4)30-22-10-6-8-12-24(22)32-28/h5-18H,1-4H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/vonvrdpvtkcpkg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H26N4/c1-17(2)25-27(31-23-11-7-5-9-21(23)29-25)19-13-15-20(16-14-19)28-26(18(3)4)30-22-10-6-8-12-24(22)32-28/h5-18H,1-4H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/cjmzwsarabxosw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H18N4/c1-15-23(27-21-9-5-3-7-19(21)25-15)17-11-13-18(14-12-17)24-16(2)26-20-8-4-6-10-22(20)28-24/h3-14H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/cjmzwsarabxosw-uhfffaoysa-n/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C24H18N4/c1-15-23(27-21-9-5-3-7-19(21)25-15)17-11-13-18(14-12-17)24-16(2)26-20-8-4-6-10-22(20)28-24/h3-14H,1-2H3

description: dataset for elemental analysis (EA)
DOI: 10.14272/cjmzwsarabxosw-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C24H18N4/c1-15-23(27-21-9-5-3-7-19(21)25-15)17-11-13-18(14-12-17)24-16(2)26-20-8-4-6-10-22(20)28-24/h3-14H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/cjmzwsarabxosw-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C24H18N4/c1-15-23(27-21-9-5-3-7-19(21)25-15)17-11-13-18(14-12-17)24-16(2)26-20-8-4-6-10-22(20)28-24/h3-14H,1-2H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/cjmzwsarabxosw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C24H18N4/c1-15-23(27-21-9-5-3-7-19(21)25-15)17-11-13-18(14-12-17)24-16(2)26-20-8-4-6-10-22(20)28-24/h3-14H,1-2H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/cjmzwsarabxosw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C24H18N4/c1-15-23(27-21-9-5-3-7-19(21)25-15)17-11-13-18(14-12-17)24-16(2)26-20-8-4-6-10-22(20)28-24/h3-14H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/cjmzwsarabxosw-uhfffaoysa-n.1
title: 1,4-bis(3-methylquinoxalin-2-yl)benzene
title: InChI=1S/C24H18N4/c1-15-23(27-21-9-5-3-7-19(21)25-15)17-11-13-18(14-12-17)24-16(2)26-20-8-4-6-10-22(20)28-24/h3-14H,1-2H3

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/C24H18N4/c1-15-23(27-21-9-5-3-7-19(21)25-15)17-11-13-18(14-12-17)24-16(2)26-20-8-4-6-10-22(20)28-24/h3-14H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1nc2ccccc2nc1c1ccc(cc1)c1nc2ccccc2nc1C, 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-21847

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 265.0 (°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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/cjmzwsarabxosw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H18N4/c1-15-23(27-21-9-5-3-7-19(21)25-15)17-11-13-18(14-12-17)24-16(2)26-20-8-4-6-10-22(20)28-24/h3-14H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ayfbmqmyjrngim-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-(1H-benzimidazol-2-yl)quinoxaline)
title: InChI=1S/C15H10N4/c1-2-6-11-10(5-1)16-9-14(17-11)15-18-12-7-3-4-8-13(12)19-15/h1-9H,(H,18,19)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ayfbmqmyjrngim-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-(1H-benzimidazol-2-yl)quinoxaline)
title: InChI=1S/C15H10N4/c1-2-6-11-10(5-1)16-9-14(17-11)15-18-12-7-3-4-8-13(12)19-15/h1-9H,(H,18,19)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ayfbmqmyjrngim-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-(1H-benzimidazol-2-yl)quinoxaline)
title: InChI=1S/C15H10N4/c1-2-6-11-10(5-1)16-9-14(17-11)15-18-12-7-3-4-8-13(12)19-15/h1-9H,(H,18,19)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ayfbmqmyjrngim-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(1H-benzimidazol-2-yl)quinoxaline)
title: InChI=1S/C15H10N4/c1-2-6-11-10(5-1)16-9-14(17-11)15-18-12-7-3-4-8-13(12)19-15/h1-9H,(H,18,19)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ayfbmqmyjrngim-uhfffaoysa-n.1
title: 2-(1H-benzimidazol-2-yl)quinoxaline
title: InChI=1S/C15H10N4/c1-2-6-11-10(5-1)16-9-14(17-11)15-18-12-7-3-4-8-13(12)19-15/h1-9H,(H,18,19)

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/C15H10N4/c1-2-6-11-10(5-1)16-9-14(17-11)15-18-12-7-3-4-8-13(12)19-15/h1-9H,(H,18,19), and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)nc(cn2)c1nc2c([nH]1)cccc2, and by the IUPAC name[cheminf_000107]: 2-(1H-benzimidazol-2-yl)quinoxaline.
 
 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-27478

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 244.9 - 251.4 (°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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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/ayfbmqmyjrngim-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-(1H-benzimidazol-2-yl)quinoxaline)
title: InChI=1S/C15H10N4/c1-2-6-11-10(5-1)16-9-14(17-11)15-18-12-7-3-4-8-13(12)19-15/h1-9H,(H,18,19)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ayfbmqmyjrngim-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-(1H-benzimidazol-2-yl)quinoxaline)
title: InChI=1S/C15H10N4/c1-2-6-11-10(5-1)16-9-14(17-11)15-18-12-7-3-4-8-13(12)19-15/h1-9H,(H,18,19)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/fxilviszyvfhrb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C8H2Br2N8/c9-3-1-5-6(2-4(3)10)18-8(12-14-16-18)7-11-13-15-17(5)7/h1-2H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/fxilviszyvfhrb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C8H2Br2N8/c9-3-1-5-6(2-4(3)10)18-8(12-14-16-18)7-11-13-15-17(5)7/h1-2H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/fxilviszyvfhrb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C8H2Br2N8/c9-3-1-5-6(2-4(3)10)18-8(12-14-16-18)7-11-13-15-17(5)7/h1-2H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/fxilviszyvfhrb-uhfffaoysa-n.1
title: 9,10-dibromobis(tetrazolo)[1,5-a:5',1'-c]quinoxaline
title: InChI=1S/C8H2Br2N8/c9-3-1-5-6(2-4(3)10)18-8(12-14-16-18)7-11-13-15-17(5)7/h1-2H

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/C8H2Br2N8/c9-3-1-5-6(2-4(3)10)18-8(12-14-16-18)7-11-13-15-17(5)7/h1-2H, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2c(cc1Br)n1nnnc1c1n2nnn1, 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-23055

 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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/fxilviszyvfhrb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C8H2Br2N8/c9-3-1-5-6(2-4(3)10)18-8(12-14-16-18)7-11-13-15-17(5)7/h1-2H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/fxilviszyvfhrb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C8H2Br2N8/c9-3-1-5-6(2-4(3)10)18-8(12-14-16-18)7-11-13-15-17(5)7/h1-2H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/xxkixpwtfvbbjf-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-(3-methylquinoxalin-2-yl)ethanone)
title: InChI=1S/C11H10N2O/c1-7-11(8(2)14)13-10-6-4-3-5-9(10)12-7/h3-6H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xxkixpwtfvbbjf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-(3-methylquinoxalin-2-yl)ethanone)
title: InChI=1S/C11H10N2O/c1-7-11(8(2)14)13-10-6-4-3-5-9(10)12-7/h3-6H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/xxkixpwtfvbbjf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-(3-methylquinoxalin-2-yl)ethanone)
title: InChI=1S/C11H10N2O/c1-7-11(8(2)14)13-10-6-4-3-5-9(10)12-7/h3-6H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/xxkixpwtfvbbjf-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1-(3-methylquinoxalin-2-yl)ethanone)
title: InChI=1S/C11H10N2O/c1-7-11(8(2)14)13-10-6-4-3-5-9(10)12-7/h3-6H,1-2H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/zdvgfpiwqhqjla-uhfffaoysa-n.1
title: 1-(3-acetylquinoxalin-2-yl)ethanone
title: InChI=1S/C12H10N2O2/c1-7(15)11-12(8(2)16)14-10-6-4-3-5-9(10)13-11/h3-6H,1-2H3

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/C12H10N2O2/c1-7(15)11-12(8(2)16)14-10-6-4-3-5-9(10)13-11/h3-6H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CC(=O)c1nc2ccccc2nc1C(=O)C, and by the IUPAC name[cheminf_000107]: 1-(3-acetylquinoxalin-2-yl)ethanone.
 
 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-27533

 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)
 
 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/zdvgfpiwqhqjla-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-(3-acetylquinoxalin-2-yl)ethanone)
title: InChI=1S/C12H10N2O2/c1-7(15)11-12(8(2)16)14-10-6-4-3-5-9(10)13-11/h3-6H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zdvgfpiwqhqjla-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-(3-acetylquinoxalin-2-yl)ethanone)
title: InChI=1S/C12H10N2O2/c1-7(15)11-12(8(2)16)14-10-6-4-3-5-9(10)13-11/h3-6H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/xxkixpwtfvbbjf-uhfffaoysa-n.1
title: 1-(3-methylquinoxalin-2-yl)ethanone
title: InChI=1S/C11H10N2O/c1-7-11(8(2)14)13-10-6-4-3-5-9(10)12-7/h3-6H,1-2H3

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/C11H10N2O/c1-7-11(8(2)14)13-10-6-4-3-5-9(10)12-7/h3-6H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CC(=O)c1nc2ccccc2nc1C, and by the IUPAC name[cheminf_000107]: 1-(3-methylquinoxalin-2-yl)ethanone.
 
 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-27530

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 83.7 - 85.9 (°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/xxkixpwtfvbbjf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-(3-methylquinoxalin-2-yl)ethanone)
title: InChI=1S/C11H10N2O/c1-7-11(8(2)14)13-10-6-4-3-5-9(10)12-7/h3-6H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/beguwtivanwacp-uhfffaoysa-n/chmo0000595.2
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4,5-diphenylbenzene-1,2-diamine)
title: InChI=1S/C18H16N2/c19-17-11-15(13-7-3-1-4-8-13)16(12-18(17)20)14-9-5-2-6-10-14/h1-12H,19-20H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/beguwtivanwacp-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4,5-diphenylbenzene-1,2-diamine)
title: InChI=1S/C18H16N2/c19-17-11-15(13-7-3-1-4-8-13)16(12-18(17)20)14-9-5-2-6-10-14/h1-12H,19-20H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/beguwtivanwacp-uhfffaoysa-n.3
title: 4,5-diphenylbenzene-1,2-diamine
title: InChI=1S/C18H16N2/c19-17-11-15(13-7-3-1-4-8-13)16(12-18(17)20)14-9-5-2-6-10-14/h1-12H,19-20H2

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/C18H16N2/c19-17-11-15(13-7-3-1-4-8-13)16(12-18(17)20)14-9-5-2-6-10-14/h1-12H,19-20H2, and canonical SMILES descriptor[cheminf_000007]: Nc1cc(c2ccccc2)c(cc1N)c1ccccc1, and by the IUPAC name[cheminf_000107]: 4,5-diphenylbenzene-1,2-diamine.
 
 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-27951

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 137.7 - 141.8 (°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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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)
 
 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/beguwtivanwacp-uhfffaoysa-n/chmo0000470.2
title: mass spectrometry (MS) (4,5-diphenylbenzene-1,2-diamine)
title: InChI=1S/C18H16N2/c19-17-11-15(13-7-3-1-4-8-13)16(12-18(17)20)14-9-5-2-6-10-14/h1-12H,19-20H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/beguwtivanwacp-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4,5-diphenylbenzene-1,2-diamine)
title: InChI=1S/C18H16N2/c19-17-11-15(13-7-3-1-4-8-13)16(12-18(17)20)14-9-5-2-6-10-14/h1-12H,19-20H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)