chempirical

Methyl 2-methyl-3-nitrobenzoate

C9H9NO4CAS 59382-59-1195.17 g/mol

Open in Covalent MOL file
N+OO−OO
EsterNitro

Properties

Molecular formula
C9H9NO4
Molar mass
195.17 g/mol
Exact mass
195.0532 Da
logP
1.69Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 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
59382-59-1
SMILES
CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC
InChIKey
CRZGFIMLHZTLGT-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3

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Work with Methyl 2-methyl-3-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

Methyl 2-nitrobenzoate606-27-974 % similar Dimethyl 3-nitrophthalate13365-26-973 % similar Methyl 3-nitroanthranilate57113-91-471 % similar Methyl 3-nitrosalicylate22621-41-669 % similar 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-969 % similar 1-Methyl 3-nitro-1,2-benzenedicarboxylate21606-04-264 % similar 2-(Bromomethyl)-3-nitrobenzoic acid methyl ester98475-07-164 % similar Methyl 5-fluoro-2-methyl-3-nitrobenzoate697739-03-064 % 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 3-(3-Nitrophenyl)propionic acid1664-57-9 2-(4-Nitrophenyl)propionic acid19910-33-9 2-Methyl-3-nitrobenzeneacetic acid23876-15-5 Methyl 3-methyl-4-nitrobenzoate24078-21-5

Elsewhere

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