2-Methyl-3,5-dinitrobenzoic acid

C₈H₆N₂O₆CAS 28169-46-2226.14 g/mol

Open in Covalent MOL file

Carboxylic acid Nitro

Properties

Molecular formula: C₈H₆N₂O₆
Molar mass: 226.14 g/mol
Exact mass: 226.0226 Da
Melting point: 205–206 °C
logP: 1.51Crippen estimate
Polar surface area: 123.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

Identifiers

CAS number

28169-46-2

SMILES

Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]

InChIKey

CDVNZMKTJIBBBV-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

5 names

Benzoic acid, 2-methyl-3,5-dinitro-
o-Toluic acid, 3,5-dinitro-
3,5-Dinitro-o-toluic acid
NSC 168527
3,5-Dinitro-2-methylbenzoic acid

Work with 2-Methyl-3,5-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

Dinitolmide148-01-674 % similar 5-Fluoro-2-methyl-3-nitrobenzoic acid850462-64-573 % similar 5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-471 % similar 3,5-Dinitrosalicylic acid609-99-468 % similar 2-Bromo-3,5-dinitrobenzoic acid116529-60-366 % similar 2-Chloro-3,5-dinitrobenzoic acid2497-91-866 % similar 2-Methyl-3-nitrobenzoic acid1975-50-463 % similar Tnt118-96-763 % similar

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

Same formula

4-Methyl-3,5-dinitrobenzoic acid16533-71-4 Methyl 3,5-dinitrobenzoate2702-58-1 2,4-Dinitrophenylacetic acid643-43-6

Elsewhere

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