BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

3-indoleacetonitrile

Graphical representations:

3-indoleacetonitrile image

Molecular Formula: C10 H8 N2

Natural Isotopic Abundance Mass: 156.18392

Mono-Isotopic Molecular Masses:

  • C12N14: 156.0687482672
  • C13N14: 166.1022966452
  • C12N15: 158.0628180536
  • C13N15: 168.0963664316

InCHi String:

canonical and isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-(1H-indol-3-yl)acetonitrile

PUBCHEM iupac SYSTEMATIC NAME
2-(1H-indol-3-yl)ethanenitrile

PubChem Substance (SID):   85165272   481492   955671
PubChem Compound (CID):   351795
KEGG: Compound ID   C02938
CAS Registry IDs:   771-51-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 129453_ALDRICH   ChEBI CHEBI:17566   ZINC ZINC00163492   ChemIDplus 000771517   ChemSpider 312357   EINECS 212-232-1   CCRIS 5807   Beilstein Handbook Reference 5-22-03-00074   ChemDB 4733733   DTP/NCI 523272   NIST Chemistry WebBook 2601148749   MMCD cq_01770   MDL MFCD00005628

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.