Dataset

3-vinyl-1H-indole-5-carbonitrile

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/C11H8N2/c1-2-9-7-13-11-4-3-8(6-12)5-10(9)11/h2-5,7,13H,1H2, and canonical SMILES descriptor[cheminf_000007]: C=Cc1c[nH]c2c1cc(C#N)cc2, 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-36619

  The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
  Melting point descriptor[CHEMINF_000256]: 142.4 - 171.2 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)

    CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

    CHMO:0000470 | mass spectrometry (MS)

    CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

    CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

    CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)

    CHMO:0000599 | correlation spectroscopy (COSY)

    CHMO:0000630 | infrared absorption spectroscopy (IR)

    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

Chemical Info

molecular Image
InChI InChI=1S/C11H8N2/c1-2-9-7-13-11-4-3-8(6-12)5-10(9)11/h2-5,7,13H,1H2
SMILES C=Cc1c[nH]c2ccc(C#N)cc12
InChI Key OHIGKOFNMGVKOJ-UHFFFAOYSA-N
Molecular Formula C11H8N2
Exact Mass 168.199 g/mol

Data and Resources

Related Resources

Metadata Information

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DOI
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Author Gräßle, Simone
Maintainer chemotion-repository
Language en
MetadataCreated 2023-11-19T03:10:23.821409
MetadataModified 2023-11-19T03:10:23.821414
MetadataPublished
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