chempirical

2-Nitrobenzonitrile

C7H4N2O2CAS 612-24-8148.12 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
108 °C
Boiling point
135 °C (at 0.5 Torr)
logP
1.47Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
612-24-8
SMILES
N#Cc1ccccc1[N+](=O)[O-]
InChIKey
SWBDKCMOLSUXRH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H

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Names and synonyms

7 names
  • Benzonitrile, 2-nitro-
  • Benzonitrile, o-nitro-
  • o-Nitrobenzonitrile
  • o-Cyanonitrobenzene
  • 2-Cyanonitrobenzene
  • 2-Cyano-1-nitrobenzene
  • NSC 1994

Work with 2-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Nitrophthalonitrile51762-67-574 % similar 1,2-Dinitrobenzene528-29-062 % similar 4-Methyl-2-nitrobenzonitrile26830-95-560 % similar 5-Chloro-2-nitrobenzonitrile34662-31-260 % similar 4-Chloro-2-nitrobenzonitrile34662-32-360 % similar 2-Chloro-6-nitrobenzonitrile6575-07-157 % similar 3-Fluoro-2-nitrobenzonitrile1000339-52-556 % similar 2-Methyl-6-nitrobenzonitrile1885-76-356 % 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 3-Nitrobenzonitrile619-24-9 4-Nitrobenzonitrile619-72-7

Elsewhere

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