chempirical

Methyl 3-methyl-2-nitrobenzoate

C9H9NO4CAS 5471-82-9195.17 g/mol

Open in Covalent MOL file
OON+OO−
EsterNitro

Properties

Molecular formula
C9H9NO4
Molar mass
195.17 g/mol
Exact mass
195.0532 Da
Melting point
74 °C
logP
1.69Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
5471-82-9
SMILES
COC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIKey
NJHDBIXFFZVJGZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-6-4-3-5-7(9(11)14-2)8(6)10(12)13/h3-5H,1-2H3

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Names and synonyms

5 names
  • Benzoic acid, 3-methyl-2-nitro-, methyl ester
  • m-Toluic acid, 2-nitro-, methyl ester
  • NSC 28461
  • 2-Nitro-3-methylbenzoic acid methyl ester
  • 3-Methyl-2-nitrobenzoic acid methyl ester

Work with Methyl 3-methyl-2-nitrobenzoate

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-Methyl-2-nitrobenzoic acid5437-38-762 % similar Methyl 2-nitrobenzoate606-27-961 % similar Dimethyl 3-nitrophthalate13365-26-960 % similar Methyl 3-nitroanthranilate57113-91-459 % similar 2,6-Dimethylnitrobenzene81-20-958 % similar Methyl 2-methylbenzoate89-71-458 % similar Methyl 3-nitrosalicylate22621-41-658 % similar 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-958 % similar

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

Same formula

5-Ethyl-2,3-pyridinedicarboxylic acid102268-15-5 4-Ethyl-3-nitrobenzoic acid103440-95-5 2-Hydroxyhippuric acid16555-77-4 3-(4-Nitrophenyl)propionic acid16642-79-8 2-(4-Nitrophenyl)propionic acid19910-33-9 2-Methyl-3-nitrobenzeneacetic acid23876-15-5 Methyl 3-methyl-4-nitrobenzoate24078-21-5 Salicylamide O-acetic acid25395-22-6

Elsewhere

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