chempirical

4,5-Dicyanoimidazole

C5H2N4CAS 1122-28-7118.10 g/mol

Open in Covalent MOL file
NNNHN
Nitrile

Properties

Molecular formula
C5H2N4
Molar mass
118.10 g/mol
Exact mass
118.0279 Da
Melting point
175 °C
logP
0.15Crippen estimate
Polar surface area
76.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
1122-28-7
SMILES
N#Cc1nc[nH]c1C#N
InChIKey
XGDRLCRGKUCBQL-UHFFFAOYSA-N
InChI
InChI=1S/C5H2N4/c6-1-4-5(2-7)9-3-8-4/h3H,(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 1H-Imidazole-4,5-dicarbonitrile
  • Imidazole-4,5-dicarbonitrile
  • MOA 7
  • NSC 113954
  • 2H-Imidazole-4,5-dicarbonitrile

Work with 4,5-Dicyanoimidazole

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

4-Amino-5-cyanoimidazole5098-11-356 % similar 1H-1,2,4-Triazole-5-carbonitrile3641-10-938 % similar 1H-Imidazole-5-carbonitrile57090-88-738 % similar Hexaazatriphenylenehexacabonitrile105598-27-436 % similar 1H-Indazole-3-carbonitrile50264-88-534 % similar 1-Isoquinolinecarbonitrile1198-30-733 % similar 3-Methyl-2-pyridinecarbonitrile20970-75-633 % similar 3-Hydroxy-2-pyridinecarbonitrile932-35-433 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook