Methyl 2-methyl-5-nitrobenzoate

C9H9NO4CAS 77324-87-9195.17 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

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
77324-87-9
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC
InChIKey
TVGKPVDDCDQBRC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-6-3-4-7(10(12)13)5-8(6)9(11)14-2/h3-5H,1-2H3

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Names and synonyms

1 names
  • Methyl 5-nitro-2-methylbenzoate

Work with Methyl 2-methyl-5-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-methyl-4-nitrobenzoate62621-09-479 % similar Dimethyl 4-nitrophthalate610-22-076 % similar Methyl 5-nitrosalicylate17302-46-469 % similar Methyl 2-fluoro-5-nitrobenzoate2965-22-269 % similar Methyl 2-methoxy-5-nitrobenzoate34841-11-769 % similar Methyl 2-amino-5-nitrobenzoate3816-62-469 % similar Methyl 2-chloro-5-nitrobenzoate6307-82-069 % similar Methyl 2-bromo-5-nitrobenzoate6942-36-569 % 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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