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:


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Molecular Formula: C7H5N

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

IUPAC: benzonitrile

PubChem Compound (CID): 7505
KEGG Compound ID: C09814
ChemIDplus: 000100470
CAS Registry number: 100-47-0
EINECS: 202-855-7
CCRIS: 3184
HSDB: 45

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,