BMRB

Biological Magnetic Resonance Data Bank


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

4-cyanobenzamide

4-cyanobenzamide bmse012468 - Data

4-cyanobenzamide synonyms

Wikipedia:

Graphical representations:

4-cyanobenzamide

View large 3D structure

Molecular Formula: C8H6N2O

Natural Isotopic Abundance Mass: 146.14604

Mono-Isotopic Molecular Masses:

  • C12N14: 146.048012822
  • C13N14: 154.07485152600003
  • C12N15: 148.04208260800002
  • C13N15: 156.06892131200004

InChI string: InChI=1S/C8H6N2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H2,10,11)

IUPAC: b'4-Cyanobenzamide'

EU-OPENSCREEN: EOS103232

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, https://www.nature.com/articles/sdata201773)