chempirical

1H-Benzimidazole-2-acetonitrile

C9H7N3CAS 4414-88-4157.18 g/mol

Open in Covalent MOL file
NNNH
Nitrile

Properties

Molecular formula
C9H7N3
Molar mass
157.18 g/mol
Exact mass
157.0640 Da
Melting point
209.7–210.7 °C
logP
1.63Crippen estimate
Polar surface area
52.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
4414-88-4
SMILES
N#CCc1nc2ccccc2[nH]1
InChIKey
BWOVACANEIVHST-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12)

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Names and synonyms

12 names
  • 2-Benzimidazoleacetonitrile
  • (2-Benzimidazolyl)acetonitrile
  • 2-(Cyanomethyl)benzimidazole
  • 2-Benzimidazolacetonitrile
  • NSC 525203
  • (1H-Benzimidazol-2-yl)acetonitrile
  • 1-H-Benzoimidazol-2-yl-acetonitrile
  • 2-Cyanomethylbenz[d]imidazole
  • 2-(1H-Benzimidazol-2-yl)acetonitrile
  • 2-(1H-Benzo[d]imidazol-2-yl)acetonitrile
  • (1H-Benzoimidazol-2-yl)-acetonitrile
  • 2-(1H-1,3-Benzodiazol-2-yl)acetonitrile

Work with 1H-Benzimidazole-2-acetonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-(Chloromethyl)benzimidazole4857-04-961 % similar 2-Ethylbenzimidazole1848-84-656 % similar 1H-Benzimidazole-2-methanol4856-97-756 % similar Dibazole621-72-755 % similar 2-Propyl-1H-benzimidazole5465-29-253 % similar 1H-Benzimidazole-2-propanol2403-66-950 % similar 2-Pentyl-1H-benzimidazole5851-46-749 % similar 2-Phenylbenzimidazole716-79-047 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Methyl-1H-indazole-3-carbonitrile29984-94-9

Elsewhere

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