chempirical

4-Nitrobenzonitrile

C7H4N2O2CAS 619-72-7148.12 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
146–149 °C
Boiling point
50–51 °C (at 11 Torr)
logP
1.47Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
619-72-7
SMILES
N#Cc1ccc([N+](=O)[O-])cc1
InChIKey
NKJIFDNZPGLLSH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H

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Names and synonyms

9 names
  • Benzonitrile, 4-nitro-
  • Benzonitrile, p-nitro-
  • p-Nitrobenzonitrile
  • p-Cyanonitrobenzene
  • 4-Cyanonitrobenzene
  • 4-Cyano-1-nitrobenzene
  • 4-Nitrobenzenenitrile
  • NSC 5383
  • 1-Cyano-4-nitrobenzene

Reactions

Work with 4-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

3,5-Dinitrobenzonitrile4110-35-466 % similar 1,4-Dinitrobenzene100-25-463 % similar 1-Ethynyl-4-nitrobenzene937-31-560 % similar 4-Nitrophthalonitrile31643-49-959 % similar 2-Cyano-5-nitropyridine100367-55-356 % similar 4,4′-Dinitro-1,1′-biphenyl1528-74-156 % similar Nitrobenzene98-95-356 % similar 4-Nitrophenylacetonitrile555-21-555 % 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 3-Nitrobenzonitrile619-24-9

Elsewhere

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