chempirical

Pyridin-4-yl-acetonitrile

C7H6N2CAS 13121-99-8118.14 g/mol

Open in Covalent MOL file
NN
Nitrile

Properties

Molecular formula
C7H6N2
Molar mass
118.14 g/mol
Exact mass
118.0531 Da
logP
1.15Crippen estimate
Polar surface area
36.7 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
13121-99-8
SMILES
C1=CN=CC=C1CC#N
InChIKey
BMVSAKPRNWZCPG-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1H2

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Names and synonyms

1 names
  • 2-(Pyridin-4-yl)acetonitrile

Work with Pyridin-4-yl-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

1,4-Benzenediacetonitrile622-75-367 % similar 3-Pyridineacetonitrile6443-85-257 % similar 1,3-Bis(4′-pyridyl)propane17252-51-652 % similar 4-Benzylphenylacetonitrile101096-72-452 % similar (4-Chlorophenyl)acetonitrile140-53-452 % similar 4-Hydroxybenzyl cyanide14191-95-852 % similar (4-Bromophenyl)acetonitrile16532-79-952 % similar 4-Methylphenylacetonitrile2947-61-752 % similar

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

Same formula

3-(Cyanomethylene)cyclobutanecarbonitrile1153949-98-4 6-Methyl-2-pyridinecarbonitrile1620-75-3 4-Methyl-2-pyridinecarbonitrile1620-76-4 5-Methyl-2-pyridinecarbonitrile1620-77-5 2-Aminobenzonitrile1885-29-6 3-Methyl-2-pyridinecarbonitrile20970-75-6 3-Aminobenzonitrile2237-30-1 1H-Pyrrolo[2,3-C]pyridine271-29-4

Elsewhere

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