chempirical

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

C12H11NO5CAS 39562-17-9249.22 g/mol

Open in Covalent MOL file
OON+OO−O
AlkeneEsterKetoneNitro

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 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
4

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

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Names and synonyms

7 names
  • 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 Ethyl m-nitrocinnamate5396-71-446 % 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 Nitrendipine39562-70-443 % similar 3-Nitroanisole555-03-342 % similar

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

Same formula

N-(Benzyloxycarbonyloxy)succinimide13139-17-8

Elsewhere

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