BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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3-pyridinecarbonitrile

Graphical representations:

3-pyridinecarbonitrile image

Molecular Formula: C6 H4 N2

Natural Isotopic Abundance Mass: 104.10936

Mono-Isotopic Molecular Masses:

  • C12N14: 104.0374481388
  • C13N14: 110.0575771656
  • C12N15: 106.0315179252
  • C13N15: 112.051646952

InCHi String: InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
pyridine-3-carbonitrile

PUBCHEM iupac TRADITIONAL NAME
nicotinonitrile

PUBCHEM iupac CAS NAME
3-pyridinecarbonitrile

PubChem Substance (SID):   111677765   80851   24893001
PubChem Compound (CID):   79
KEGG: Compound ID   C94807_ALDRICH
CAS Registry IDs:   100-54-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich C94807_ALDRICH   DTP/NCI 17558   NIST 2836690254   MMCD cq_10475   MDL MFCD00006372

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.