3-[(2-methylimidazol-1-yl)methyl]benzonitrile

3-[(2-methylimidazol-1-yl)methyl]benzonitrile bmse011254 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C12H11N3

Natural Isotopic Abundance Mass: 197.23583999999988

Mono-Isotopic Molecular Masses:

  • C12N14: 197.095297367
  • C13N14: 209.13555542300006
  • C12N15: 200.08640204600002
  • C13N15: 212.12666010200007

InChI string: InChI=1S/C12H11N3/c1-10-14-5-6-15(10)9-12-4-2-3-11(7-12)8-13/h2-7H,9H2,1H3

IUPAC: 3-[(2-methylimidazol-1-yl)methyl]benzonitrile

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)