chempirical

2-Nitrophenyl isocyanate

C7H4N2O3CAS 3320-86-3164.12 g/mol

Open in Covalent MOL file
ONN+OO−
IsocyanateNitro

Properties

Molecular formula
C7H4N2O3
Molar mass
164.12 g/mol
Exact mass
164.0222 Da
Melting point
41 °C
Boiling point
135 °C (at 17 Torr)
logP
1.56Crippen estimate
Polar surface area
72.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
3320-86-3
SMILES
O=C=Nc1ccccc1[N+](=O)[O-]
InChIKey
JRVZITODZAQRQM-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O3/c10-5-8-6-3-1-2-4-7(6)9(11)12/h1-4H

Weigh it out

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

Names and synonyms

5 names
  • Benzene, 1-isocyanato-2-nitro-
  • Isocyanic acid, o-nitrophenyl ester
  • 1-Isocyanato-2-nitrobenzene
  • o-Nitrophenyl isocyanate
  • NSC 5384

Work with 2-Nitrophenyl isocyanate

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

1,2-Dinitrobenzene528-29-055 % similar N-(2-Nitrophenyl)acetamide552-32-951 % similar 1-Chloro-4-isocyanato-2-nitrobenzene40397-96-450 % similar N-(2-Nitrophenyl)benzamide728-90-550 % similar 4-Isocyanato-1-methyl-2-nitrobenzene13471-69-749 % similar 2-Nitrobenzonitrile612-24-847 % similar 1-Bromo-2-nitrobenzene577-19-547 % similar N-(2-Nitrophenyl)hydrazinecarbothioamide73305-12-147 % similar

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

Same formula

4-Nitrophenyl isocyanate100-28-7 2,1,3-Benzoxadiazole-5-carboxylic acid19155-88-5 4-Cyano-2-nitrophenol3272-08-0 3-Nitrophenyl isocyanate3320-87-4

Elsewhere

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