Biological Magnetic Resonance Data Bank

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


Graphical representations:

Benzonitrile image

View large 3D structure

Molecular Formula: C7 H5 N

Natural Isotopic Abundance Mass: 103.1213000000

Mono-Isotopic Molecular Masses:

  • C12N14: 103.042199166
  • C13N14: 110.06568303
  • C12N15: 104.039234059
  • C13N15: 111.0627179235

InChI String: InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

canonical SMILES: C1=CC=C(C=C1)C#N

IUPAC: IUPAC traditional: IUPAC openeye: IUPAC cas: IUPAC systematic

PubChem Substance (SID):   85165088   150579   12002
PubChem Compound (CID):   7505
KEGG: Compound ID   C09814
CAS Registry IDs:   100-47-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChemIDplus 000100470   EINECS 202-855-7   CCRIS 3184   HSDB 45

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,