chempirical

2-Nitrobenzoic acid

C7H5NO4CAS 552-16-9167.12 g/mol

Open in Covalent MOL file
OHON+OO−
Carboxylic acidNitro

Properties

Molecular formula
C7H5NO4
Molar mass
167.12 g/mol
Exact mass
167.0219 Da
Melting point
147.5 °C
logP
1.29Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
552-16-9
SMILES
O=C(O)c1ccccc1[N+](=O)[O-]
InChIKey
SLAMLWHELXOEJZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 2-nitro-
  • Benzoic acid, o-nitro-
  • o-Nitrobenzoic acid
  • o-Carboxynitrobenzene
  • NSC 9576

Work with 2-Nitrobenzoic acid

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-Nitrophthalic acid603-11-274 % similar 2-Chloro-3-nitrobenzoic acid3970-35-271 % similar 3-Nitrosalicylic acid85-38-171 % similar 2-Methyl-3-nitrobenzoic acid1975-50-469 % similar 2-Bromo-3-nitrobenzoic acid573-54-669 % similar 2-Amino-3-nitrobenzoic acid606-18-869 % similar 2-Nitrobenzamide610-15-168 % similar 2-Nitro-1,3-benzenedicarboxylic acid21161-11-567 % similar

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

Same formula

2,5-Pyridinedicarboxylic acid100-26-5 3-Nitrobenzoic acid121-92-6 4-Nitrophenyl formate1865-01-6 3-(5-Nitro-2-furyl)acrolein1874-22-2 2-Hydroxy-4-nitrobenzaldehyde2460-58-4 6-Nitro-1,3-benzodioxole2620-44-2 4-Hydroxy-3-nitrobenzaldehyde3011-34-5 5-Hydroxy-2-nitrobenzaldehyde42454-06-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia