chempirical

4-(Acetylamino)-3-nitrobenzoic acid

C9H8N2O5CAS 1539-06-6224.17 g/mol

Open in Covalent MOL file
OHNOOHN+OO−
Carboxylic acidNitro

Properties

Molecular formula
C9H8N2O5
Molar mass
224.17 g/mol
Exact mass
224.0433 Da
Melting point
219 °C
logP
1.90Crippen estimate
Polar surface area
113.0 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Identifiers

CAS number
1539-06-6
SMILES
CC(O)=Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey
BRQIMWBIZLRLSV-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 4-(acetylamino)-3-nitro-
  • Benzoic acid, 4-acetamido-3-nitro-
  • 4-Acetamido-3-nitrobenzoic acid
  • NSC 190738
  • 3-Nitro-4-acetamidobenzoic acid

Work with 4-(Acetylamino)-3-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

3,4-Dinitrobenzoic acid528-45-063 % similar N-(4-Methoxy-2-nitrophenyl)acetamide119-81-362 % similar 4-Methyl-3-nitrobenzoic acid96-98-061 % similar N-(2-Nitrophenyl)acetamide552-32-960 % similar Nitroterephthalic acid610-29-760 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-059 % similar 4-Chloro-3-nitrobenzoic acid96-99-159 % similar 3-Bromo-4-nitrobenzoic acid101420-81-958 % similar

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

Same formula

4-Nitrohippuric acid2645-07-0 5-Acetamido-2-nitrobenzoic acid4368-83-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook