Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate

C₁₂H₁₁NO₅CAS 39562-17-9249.22 g/mol

Open in Covalent MOL file

Alkene Ester Ketone Nitro

Properties

Molecular formula: C₁₂H₁₁NO₅
Molar mass: 249.22 g/mol
Exact mass: 249.0637 Da
Melting point: 151–154 °C
logP: 1.74Crippen estimate
Polar surface area: 86.5 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 4

Hazards

Warning

H317 May cause an allergic skin reactionSensitization, Skin
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 607-224-00-3), via PubChem.

Precautionary statements

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, P501

Identifiers

CAS number

39562-17-9

SMILES

COC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=O

InChIKey

LYUBYLJQOZIBQB-UHFFFAOYSA-N

InChI

InChI=1S/C12H11NO5/c1-8(14)11(12(15)18-2)7-9-4-3-5-10(6-9)13(16)17/h3-7H,1-2H3

Weigh it out

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

Names and synonyms

8 names

Methyl 2-[(3-nitrophenyl)methylene]-3-oxobutanoate
Butanoic acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, methyl ester
Methyl 2-(3-nitrobenzylidene)acetoacetate
(3-Nitrobenzylidene)acetoacetic acid methyl ester
Methyl α-acetyl-β-(m-nitrophenyl)acrylate
Methyl 2-(m-nitrobenzylidene)acetoacetate
Methyl 3-nitrobenzylideneacetoacetate
2-(3-Nitrobenzylidene)acetoacetic acid methyl ester

Work with Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate

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

2-Methoxyethyl 2-[(3-nitrophenyl)methylene]-3-oxobutanoate39562-22-674 % similar Methyl 3-nitrobenzoate618-95-149 % similar 3-Nitrobenzaldehyde99-61-646 % similar Ethyl m-nitrocinnamate5396-71-446 % similar 3-Nitrostyrene586-39-045 % similar 3-(3-Nitrophenyl)-2-propenoic acid555-68-044 % similar Pranidipine99522-79-944 % similar 2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester74936-72-444 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-(Benzyloxycarbonyloxy)succinimide13139-17-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook