chempirical

2,5-Dinitrobenzoic acid

C7H4N2O6CAS 610-28-6212.12 g/mol

Open in Covalent MOL file
OHON+OO−N+OO−
Carboxylic acidNitro

Properties

Molecular formula
C7H4N2O6
Molar mass
212.12 g/mol
Exact mass
212.0069 Da
logP
1.20Crippen estimate
Polar surface area
123.6 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
610-28-6
SMILES
O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChIKey
YKMDNKRCCODWMG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O6/c10-7(11)5-3-4(8(12)13)1-2-6(5)9(14)15/h1-3H,(H,10,11)

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Names and synonyms

2 names
  • Benzoic acid, 2,5-dinitro-
  • NSC 3810

Reactions

Work with 2,5-Dinitrobenzoic 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

4-Nitrophthalic acid610-27-576 % similar 5-Hydroxy-2-nitrobenzoic acid610-37-770 % similar 5-Nitrosalicylic acid96-97-970 % similar 5-Amino-2-nitrobenzoic acid13280-60-968 % similar 2-Methyl-5-nitrobenzoic acid1975-52-668 % similar 5-Chloro-2-nitrobenzoic acid2516-95-268 % similar 2-Chloro-5-nitrobenzoic acid2516-96-368 % similar 5-Methyl-2-nitrobenzoic acid3113-72-268 % similar

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

Same formula

3,5-Dinitrosalicylaldehyde2460-59-5 3,4-Dinitrobenzoic acid528-45-0 2,4-Dinitrobenzoic acid610-30-0 3,5-Dinitrobenzoic acid99-34-3

Elsewhere

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