chempirical

Pyrrole-2-carbonitrile

C5H4N2CAS 4513-94-492.10 g/mol

Open in Covalent MOL file
NHN
Nitrile

Properties

Molecular formula
C5H4N2
Molar mass
92.10 g/mol
Exact mass
92.0374 Da
Boiling point
89–90 °C (at 1.6 Torr)
logP
0.89Crippen estimate
Polar surface area
39.6 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Identifiers

CAS number
4513-94-4
SMILES
N#Cc1ccc[nH]1
InChIKey
BQMPGKPTOHKYHS-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H

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Names and synonyms

3 names
  • 1H-Pyrrole-2-carbonitrile
  • 2-Cyanopyrrole
  • NSC 106054

Work with Pyrrole-2-carbonitrile

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

Phthalonitrile91-15-639 % similar 2,6-Pyridinedicarbonitrile2893-33-638 % similar Benzonitrile100-47-038 % similar 1H-Pyrrolo[2,3-B]pyridine-6-carbonitrile189882-33-536 % similar 9,10-Dicyanoanthracene1217-45-436 % similar 1,4-Dicyanobenzene623-26-735 % similar Dipyrrylmethane21211-65-435 % similar Isophthalonitrile626-17-535 % similar

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

Elsewhere

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