cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/pxbqwukxyccxer-uhfffaoysa-n.1
title: 2-(4-methoxyphenyl)-1-methylpyrrole
title: InChI=1S/C12H13NO/c1-13-9-3-4-12(13)10-5-7-11(14-2)8-6-10/h3-9H,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/C12H13NO/c1-13-9-3-4-12(13)10-5-7-11(14-2)8-6-10/h3-9H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)c1cccn1C, and by the IUPAC name[cheminf_000107]: 2-(4-methoxyphenyl)-1-methylpyrrole.
 
 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-48861

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 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/pxbqwukxyccxer-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (2-(4-methoxyphenyl)-1-methylpyrrole)
title: InChI=1S/C12H13NO/c1-13-9-3-4-12(13)10-5-7-11(14-2)8-6-10/h3-9H,1-2H3

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/pxbqwukxyccxer-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(4-methoxyphenyl)-1-methylpyrrole)
title: InChI=1S/C12H13NO/c1-13-9-3-4-12(13)10-5-7-11(14-2)8-6-10/h3-9H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/rlavwvjzaavvpl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-methyl-2-phenylpyrrole)
title: InChI=1S/C11H11N/c1-12-9-5-8-11(12)10-6-3-2-4-7-10/h2-9H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/rlavwvjzaavvpl-uhfffaoysa-n.1
title: 1-methyl-2-phenylpyrrole
title: InChI=1S/C11H11N/c1-12-9-5-8-11(12)10-6-3-2-4-7-10/h2-9H,1H3

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/C11H11N/c1-12-9-5-8-11(12)10-6-3-2-4-7-10/h2-9H,1H3, and canonical SMILES descriptor[cheminf_000007]: Cn1cccc1c1ccccc1, and by the IUPAC name[cheminf_000107]: 1-methyl-2-phenylpyrrole.
 
 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-48857

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000592 | one-dimensional nuclear magnetic resonance spectroscopy (1D 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/rlavwvjzaavvpl-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (1-methyl-2-phenylpyrrole)
title: InChI=1S/C11H11N/c1-12-9-5-8-11(12)10-6-3-2-4-7-10/h2-9H,1H3

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/rlavwvjzaavvpl-uhfffaoysa-n/chmo0000592.1
title: one-dimensional nuclear magnetic resonance spectroscopy (1D NMR) (1-methyl-2-phenylpyrrole)
title: InChI=1S/C11H11N/c1-12-9-5-8-11(12)10-6-3-2-4-7-10/h2-9H,1H3

description: dataset for one-dimensional nuclear magnetic resonance spectroscopy (1D NMR)
DOI: 10.14272/ntkhpgkwbpzreg-uhfffaoysa-n.1
title: 4-[5-(4-cyanophenyl)-1-methylpyrrol-2-yl]benzonitrile
title: InChI=1S/C19H13N3/c1-22-18(16-6-2-14(12-20)3-7-16)10-11-19(22)17-8-4-15(13-21)5-9-17/h2-11H,1H3

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/C19H13N3/c1-22-18(16-6-2-14(12-20)3-7-16)10-11-19(22)17-8-4-15(13-21)5-9-17/h2-11H,1H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc(cc1)c1ccc(n1C)c1ccc(cc1)C#N, and by the IUPAC name[cheminf_000107]: 4-[5-(4-cyanophenyl)-1-methylpyrrol-2-yl]benzonitrile.
 
 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-48813

 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:0000592 | one-dimensional nuclear magnetic resonance spectroscopy (1D NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 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/ntkhpgkwbpzreg-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (4-[5-(4-cyanophenyl)-1-methylpyrrol-2-yl]benzonitrile)
title: InChI=1S/C19H13N3/c1-22-18(16-6-2-14(12-20)3-7-16)10-11-19(22)17-8-4-15(13-21)5-9-17/h2-11H,1H3

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/ntkhpgkwbpzreg-uhfffaoysa-n/chmo0000592.1
title: one-dimensional nuclear magnetic resonance spectroscopy (1D NMR) (4-[5-(4-cyanophenyl)-1-methylpyrrol-2-yl]benzonitrile)
title: InChI=1S/C19H13N3/c1-22-18(16-6-2-14(12-20)3-7-16)10-11-19(22)17-8-4-15(13-21)5-9-17/h2-11H,1H3

description: dataset for one-dimensional nuclear magnetic resonance spectroscopy (1D NMR)
DOI: 10.14272/ntkhpgkwbpzreg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-[5-(4-cyanophenyl)-1-methylpyrrol-2-yl]benzonitrile)
title: InChI=1S/C19H13N3/c1-22-18(16-6-2-14(12-20)3-7-16)10-11-19(22)17-8-4-15(13-21)5-9-17/h2-11H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/xqulkefrclivtr-uhfffaoysa-n.2
title: 4-(1-methylpyrrol-2-yl)benzonitrile
title: InChI=1S/C12H10N2/c1-14-8-2-3-12(14)11-6-4-10(9-13)5-7-11/h2-8H,1H3

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/C12H10N2/c1-14-8-2-3-12(14)11-6-4-10(9-13)5-7-11/h2-8H,1H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc(cc1)c1cccn1C, and by the IUPAC name[cheminf_000107]: 4-(1-methylpyrrol-2-yl)benzonitrile.
 
 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-48809

 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)
 
 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/xqulkefrclivtr-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(1-methylpyrrol-2-yl)benzonitrile)
title: InChI=1S/C12H10N2/c1-14-8-2-3-12(14)11-6-4-10(9-13)5-7-11/h2-8H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/aainuplzmcotmi-uhfffaoysa-n.1
title: 2-(2-bromophenyl)-1-methylpyrrole
title: InChI=1S/C11H10BrN/c1-13-8-4-7-11(13)9-5-2-3-6-10(9)12/h2-8H,1H3

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/C11H10BrN/c1-13-8-4-7-11(13)9-5-2-3-6-10(9)12/h2-8H,1H3, and canonical SMILES descriptor[cheminf_000007]: Brc1ccccc1c1cccn1C, and by the IUPAC name[cheminf_000107]: 2-(2-bromophenyl)-1-methylpyrrole.
 
 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-48847

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000592 | one-dimensional nuclear magnetic resonance spectroscopy (1D NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/aainuplzmcotmi-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (2-(2-bromophenyl)-1-methylpyrrole)
title: InChI=1S/C11H10BrN/c1-13-8-4-7-11(13)9-5-2-3-6-10(9)12/h2-8H,1H3

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/aainuplzmcotmi-uhfffaoysa-n/chmo0000592
title: one-dimensional nuclear magnetic resonance spectroscopy (1D NMR) (2-(2-bromophenyl)-1-methylpyrrole)
title: InChI=1S/C11H10BrN/c1-13-8-4-7-11(13)9-5-2-3-6-10(9)12/h2-8H,1H3

description: dataset for one-dimensional nuclear magnetic resonance spectroscopy (1D NMR)
DOI: 10.14272/aainuplzmcotmi-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(2-bromophenyl)-1-methylpyrrole)
title: InChI=1S/C11H10BrN/c1-13-8-4-7-11(13)9-5-2-3-6-10(9)12/h2-8H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/corpcqyznjrjqb-uhfffaoysa-n.1
title: 1-methyl-2-(4-methylsulfonylphenyl)pyrrole
title: InChI=1S/C12H13NO2S/c1-13-9-3-4-12(13)10-5-7-11(8-6-10)16(2,14)15/h3-9H,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/C12H13NO2S/c1-13-9-3-4-12(13)10-5-7-11(8-6-10)16(2,14)15/h3-9H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cn1cccc1c1ccc(cc1)S(=O)(=O)C, and by the IUPAC name[cheminf_000107]: 1-methyl-2-(4-methylsulfonylphenyl)pyrrole.
 
 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-48842

 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:0000592 | one-dimensional nuclear magnetic resonance spectroscopy (1D NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 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/corpcqyznjrjqb-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (1-methyl-2-(4-methylsulfonylphenyl)pyrrole)
title: InChI=1S/C12H13NO2S/c1-13-9-3-4-12(13)10-5-7-11(8-6-10)16(2,14)15/h3-9H,1-2H3

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/corpcqyznjrjqb-uhfffaoysa-n/chmo0000592
title: one-dimensional nuclear magnetic resonance spectroscopy (1D NMR) (1-methyl-2-(4-methylsulfonylphenyl)pyrrole)
title: InChI=1S/C12H13NO2S/c1-13-9-3-4-12(13)10-5-7-11(8-6-10)16(2,14)15/h3-9H,1-2H3

description: dataset for one-dimensional nuclear magnetic resonance spectroscopy (1D NMR)
DOI: 10.14272/corpcqyznjrjqb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-methyl-2-(4-methylsulfonylphenyl)pyrrole)
title: InChI=1S/C12H13NO2S/c1-13-9-3-4-12(13)10-5-7-11(8-6-10)16(2,14)15/h3-9H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vwpdhilhtouupg-uhfffaoysa-n.2
title: 2-(1-methylpyrrol-2-yl)benzonitrile
title: InChI=1S/C12H10N2/c1-14-8-4-7-12(14)11-6-3-2-5-10(11)9-13/h2-8H,1H3

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/C12H10N2/c1-14-8-4-7-12(14)11-6-3-2-5-10(11)9-13/h2-8H,1H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccccc1c1cccn1C, and by the IUPAC name[cheminf_000107]: 2-(1-methylpyrrol-2-yl)benzonitrile.
 
 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-48837

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 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/vwpdhilhtouupg-uhfffaoysa-n/chmo0000498.1
title: high-resolution mass spectrometry (HRMS) (2-(1-methylpyrrol-2-yl)benzonitrile)
title: InChI=1S/C12H10N2/c1-14-8-4-7-12(14)11-6-3-2-5-10(11)9-13/h2-8H,1H3

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/vwpdhilhtouupg-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(1-methylpyrrol-2-yl)benzonitrile)
title: InChI=1S/C12H10N2/c1-14-8-4-7-12(14)11-6-3-2-5-10(11)9-13/h2-8H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vwpdhilhtouupg-uhfffaoysa-n.1
title: 2-(1-methylpyrrol-2-yl)benzonitrile
title: InChI=1S/C12H10N2/c1-14-8-4-7-12(14)11-6-3-2-5-10(11)9-13/h2-8H,1H3

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/C12H10N2/c1-14-8-4-7-12(14)11-6-3-2-5-10(11)9-13/h2-8H,1H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccccc1c1cccn1C, and by the IUPAC name[cheminf_000107]: 2-(1-methylpyrrol-2-yl)benzonitrile.
 
 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-48833

 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:0000592 | one-dimensional nuclear magnetic resonance spectroscopy (1D NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/vwpdhilhtouupg-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (2-(1-methylpyrrol-2-yl)benzonitrile)
title: InChI=1S/C12H10N2/c1-14-8-4-7-12(14)11-6-3-2-5-10(11)9-13/h2-8H,1H3

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/vwpdhilhtouupg-uhfffaoysa-n/chmo0000592
title: one-dimensional nuclear magnetic resonance spectroscopy (1D NMR) (2-(1-methylpyrrol-2-yl)benzonitrile)
title: InChI=1S/C12H10N2/c1-14-8-4-7-12(14)11-6-3-2-5-10(11)9-13/h2-8H,1H3

description: dataset for one-dimensional nuclear magnetic resonance spectroscopy (1D NMR)
DOI: 10.14272/vwpdhilhtouupg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(1-methylpyrrol-2-yl)benzonitrile)
title: InChI=1S/C12H10N2/c1-14-8-4-7-12(14)11-6-3-2-5-10(11)9-13/h2-8H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.5281/zenodo.13377700
title: secondary_manufacturing_data
DOI: 10.5281/zenodo.13377701
title: secondary_manufacturing_data
DOI: 10.5281/zenodo.15388782
title: secondary_manufacturing_data
DOI: 10.14272/hygcrngyjlzngh-uhfffaoysa-n.2
title: 3-(1-methylpyrrol-2-yl)benzonitrile
title: InChI=1S/C12H10N2/c1-14-7-3-6-12(14)11-5-2-4-10(8-11)9-13/h2-8H,1H3

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/C12H10N2/c1-14-7-3-6-12(14)11-5-2-4-10(8-11)9-13/h2-8H,1H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cccc(c1)c1cccn1C, and by the IUPAC name[cheminf_000107]: 3-(1-methylpyrrol-2-yl)benzonitrile.
 
 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-48828

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000592 | one-dimensional nuclear magnetic resonance spectroscopy (1D 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/hygcrngyjlzngh-uhfffaoysa-n/chmo0000498.1
title: high-resolution mass spectrometry (HRMS) (3-(1-methylpyrrol-2-yl)benzonitrile)
title: InChI=1S/C12H10N2/c1-14-7-3-6-12(14)11-5-2-4-10(8-11)9-13/h2-8H,1H3

description: dataset for high-resolution mass spectrometry (HRMS)