Methyl 4-formyl-3-nitrobenzoate

C₉H₇NO₅CAS 153813-69-5209.16 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
Melting point: 54–55 °C
logP: 1.19Crippen estimate
Polar surface area: 86.5 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Identifiers

CAS number

153813-69-5

SMILES

COC(=O)c1ccc(C=O)c([N+](=O)[O-])c1

InChIKey

WGOOPYYIMZJWMA-UHFFFAOYSA-N

InChI

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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

Benzoic acid, 4-formyl-3-nitro-, methyl ester
4-Formyl-3-nitrobenzoic acid methyl ester
4-Methoxycarbonyl-2-nitrobenzaldehyde

Work with Methyl 4-formyl-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 4-hydroxy-3-nitrobenzoate99-42-368 % similar Dimethyl nitroterephthalate5292-45-567 % similar Methyl 3-nitro-4-methylbenzoate7356-11-866 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-964 % similar Methyl 4-amino-3-nitrobenzoate3987-92-664 % similar Methyl 3-methyl-4-nitrobenzoate24078-21-562 % similar Methyl 3-fluoro-4-nitrobenzoate185629-31-661 % similar 1-Methyl 4-borono-3-nitrobenzoate85107-55-760 % similar

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

Same formula

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

Elsewhere

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