chempirical

3-Nitrobenzonitrile

C7H4N2O2CAS 619-24-9148.12 g/mol

Open in Covalent MOL file
NN+OO−
NitrileNitro

Properties

Molecular formula
C7H4N2O2
Molar mass
148.12 g/mol
Exact mass
148.0273 Da
Melting point
116 °C
Boiling point
292 °C
logP
1.47Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
619-24-9
SMILES
N#Cc1cccc([N+](=O)[O-])c1
InChIKey
RUSAWEHOGCWOPG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H

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Names and synonyms

8 names
  • Benzonitrile, 3-nitro-
  • Benzonitrile, m-nitro-
  • m-Cyanonitrobenzene
  • 3-Cyanonitrobenzene
  • 1-Cyano-3-nitrobenzene
  • 3-Cyano-1-nitrobenzene
  • m-Nitrobenzonitrile
  • NSC 5382

Work with 3-Nitrobenzonitrile

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,5-Dinitrobenzonitrile4110-35-468 % similar 1-Ethynyl-3-nitrobenzene3034-94-465 % similar 1,3-Dinitrobenzene99-65-062 % similar 4-Nitrophthalonitrile31643-49-957 % similar 3-Nitrophenol554-84-756 % similar 2-Chloro-5-nitrobenzonitrile16588-02-655 % similar (3-Nitrophenyl)acetonitrile621-50-155 % similar 4-Chloro-3-nitrobenzonitrile939-80-055 % similar

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

Same formula

2,1,3-Benzoxadiazole-4-carboxaldehyde32863-32-4 5H-Pyrrolo[3,4-B]pyridine-5,7(6H)-dione4664-00-0 5-Cyanopicolinic acid53234-55-2 2-Nitrobenzonitrile612-24-8 4-Nitrobenzonitrile619-72-7

Elsewhere

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