chempirical

3-Amino-5-nitrobenzoic acid

C7H6N2O4CAS 618-84-8182.14 g/mol

Open in Covalent MOL file
H2NN+OO−OHO
Carboxylic acidNitroPrimary amine

Properties

Molecular formula
C7H6N2O4
Molar mass
182.14 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
618-84-8
SMILES
C1=C(C=C(C=C1N)[N+](=O)[O-])C(=O)O
InChIKey
ZNVHAQRPXAQKRU-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,8H2,(H,10,11)

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Work with 3-Amino-5-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

5-Nitroisophthalic acid618-88-276 % similar 3,5-Dinitrobenzoic acid99-34-376 % similar 3-Bromo-5-nitrobenzoic acid6307-83-166 % similar 3-Fluoro-5-nitrobenzoic acid14027-75-964 % similar 3-Carboxy-5-nitrophenylboronic acid101084-81-561 % similar 3-Nitro-5-(trifluoromethyl)benzoic acid328-80-361 % similar 3,5-Diaminobenzoic acid535-87-561 % similar 3,5-Dinitroaniline618-87-161 % 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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