chempirical

4-Amino-3-nitrobenzoic acid

C7H6N2O4CAS 1588-83-6182.13 g/mol

Open in Covalent MOL file
H2NOOHN+OO−
Carboxylic acidNitroPrimary amine

Properties

Molecular formula
C7H6N2O4
Molar mass
182.13 g/mol
Exact mass
182.0328 Da
Melting point
284 °C
logP
0.88Crippen estimate
Polar surface area
106.5 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Identifiers

CAS number
1588-83-6
SMILES
Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey
ZZNAYFWAXZJITH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,8H2,(H,10,11)

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

Names and synonyms

4 names
  • Benzoic acid, 4-amino-3-nitro-
  • 3-Nitro-4-aminobenzoic acid
  • 4-Carboxy-2-nitroaniline
  • NSC 20673

Work with 4-Amino-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 acid528-45-072 % similar Nitroterephthalic acid610-29-768 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-067 % similar 4-Chloro-3-nitrobenzoic acid96-99-167 % similar 3-Bromo-4-nitrobenzoic acid101420-81-965 % similar 4-Fluoro-3-nitrobenzoic acid453-71-465 % similar 4-Methyl-3-nitrobenzoic acid96-98-065 % similar 4-Methoxy-3-nitrobenzoic acid89-41-864 % similar

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

Same formula

2,4-Dinitrotoluene121-14-2 5-Amino-2-nitrobenzoic acid13280-60-9 2-Amino-6-nitrobenzoic acid50573-74-5 2,3-Dinitrotoluene602-01-7 2-Amino-3-nitrobenzoic acid606-18-8 2,6-Dinitrotoluene606-20-2 3,4-Dinitrotoluene610-39-9 2-Amino-5-nitrobenzoic acid616-79-5

Elsewhere

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