Methyl 3-formyl-4-nitrobenzoate 97

C₉H₇NO₅CAS 148625-35-8209.16 g/mol

Open in Covalent MOL file

Aldehyde Ester Nitro

Properties

Molecular formula: C₉H₇NO₅
Molar mass: 209.16 g/mol
Exact mass: 209.0324 Da
logP: 1.19Crippen estimate
Polar surface area: 86.5 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Identifiers

CAS number

148625-35-8

SMILES

COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])C=O

InChIKey

JHFSCEMUDKRPID-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO5/c1-15-9(12)6-2-3-8(10(13)14)7(4-6)5-11/h2-5H,1H3

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Names and synonyms

1 names

Methyl 3-formyl-4-nitrobenzoate

Work with Methyl 3-formyl-4-nitrobenzoate 97

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 3-methyl-4-nitrobenzoate24078-21-566 % similar Methyl 3-fluoro-4-nitrobenzoate185629-31-664 % similar Dimethyl nitroterephthalate5292-45-564 % similar Methyl 3-nitro-4-methylbenzoate7356-11-862 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-961 % similar Methyl 4-amino-3-nitrobenzoate3987-92-661 % similar Methyl 4-hydroxy-3-nitrobenzoate99-42-361 % similar Methyl 3-formyl-4-hydroxybenzoate24589-99-958 % similar

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

Same formula

Methyl 3-formyl-2-nitrobenzoate138229-59-1 Methyl 4-formyl-3-nitrobenzoate153813-69-5 3-(2-Nitrophenyl)-2-oxopropanoic acid5461-32-5

Elsewhere

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