chempirical

3-Amino-4-nitrobenzoic acid

C7H6N2O4CAS 6968-22-5182.13 g/mol

Open in Covalent MOL file
OHONH2N+OO−
Carboxylic acidNitroPrimary amine

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
6968-22-5
SMILES
C1=CC(=C(C=C1C(=O)O)N)[N+](=O)[O-]
InChIKey
LYCCVBLUKJRDOF-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,8H2,(H,10,11)

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Work with 3-Amino-4-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 3-Hydroxy-4-nitrobenzoic acid619-14-767 % similar 3-Bromo-4-nitrobenzoic acid101420-81-965 % similar 3-Methyl-4-nitrobenzoic acid3113-71-165 % similar 3-Chloro-4-nitrobenzoic acid39608-47-465 % similar 3-Fluoro-4-nitrobenzoic acid403-21-465 % similar 3-Methoxy-4-nitrobenzoic acid5081-36-764 % similar Nitroterephthalic acid610-29-764 % 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 4-Amino-3-nitrobenzoic acid1588-83-6 O-(4-Nitrobenzoyl)hydroxylamine35657-36-4 2-Amino-6-nitrobenzoic acid50573-74-5 2,5-Dioxopyrrolidin-1-yl 2-cyanoacetate56657-76-2 2,3-Dinitrotoluene602-01-7 2-Amino-3-nitrobenzoic acid606-18-8

Elsewhere

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