Methyl 5-bromo-2-methyl-3-nitrobenzoate

C₉H₈BrNO₄CAS 220514-28-3274.07 g/mol

Open in Covalent MOL file

Aryl halide Ester Nitro

Properties

Molecular formula: C₉H₈BrNO₄
Molar mass: 274.07 g/mol
Exact mass: 272.9637 Da
logP: 2.45Crippen estimate
Polar surface area: 69.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Identifiers

CAS number

220514-28-3

SMILES

COC(=O)c1cc(Br)cc([N+](=O)[O-])c1C

InChIKey

UPBDNPCJIJAMPI-UHFFFAOYSA-N

InChI

InChI=1S/C9H8BrNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3

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Names and synonyms

1 names

Benzoic acid, 5-bromo-2-methyl-3-nitro-, methyl ester

Work with Methyl 5-bromo-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 5-fluoro-2-methyl-3-nitrobenzoate697739-03-070 % similar 5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-464 % similar Methyl 3-amino-5-bromo-2-methylbenzoate1000342-11-958 % similar Dimethyl nitroterephthalate5292-45-557 % similar Methyl 2-nitrobenzoate606-27-953 % similar Methyl 3,4-dimethoxy-6-nitrobenzoate26791-93-553 % similar Methyl 4-fluoro-2-nitrobenzoate151504-81-352 % similar Methyl 3-nitro-4-methylbenzoate7356-11-852 % similar

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

Same formula

2-(Bromomethyl)-3-nitrobenzoic acid methyl ester98475-07-1

Elsewhere

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