chempirical

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

C14H15NO6CAS 39562-22-6293.28 g/mol

Open in Covalent MOL file
OOON+OO−O
AlkeneEsterEtherKetoneNitro

Properties

Molecular formula
C14H15NO6
Molar mass
293.28 g/mol
Exact mass
293.0899 Da
logP
1.76Crippen estimate
Polar surface area
95.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
7

Identifiers

CAS number
39562-22-6
SMILES
COCCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=O
InChIKey
UVZJPCAZMGLNTB-UHFFFAOYSA-N
InChI
InChI=1S/C14H15NO6/c1-10(16)13(14(17)21-7-6-20-2)9-11-4-3-5-12(8-11)15(18)19/h3-5,8-9H,6-7H2,1-2H3

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Names and synonyms

5 names
  • Butanoic acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, 2-methoxyethyl ester
  • 2-Methoxyethyl 2-(3-nitrobenzylidene)acetoacetate
  • 2-Methoxyethyl 2-(m-nitrobenzylidene)acetoacetate
  • 2-Methoxyethyl 2-(3-nitrobenzylidene)-3-oxobutanoate
  • 2-Methoxyethyl2-(3-nitrobenzylidene)-3-oxobutanoate

Work with 2-Methoxyethyl 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

Methyl 2-[(3-nitrophenyl)methylene]-3-oxobutanoate39562-17-974 % similar Cilnidipine132203-70-451 % similar Nimodipine66085-59-449 % similar Ethyl m-nitrocinnamate5396-71-446 % similar 3-(3-Nitrophenyl)-2-propenoic acid555-68-040 % similar Ethyl m-nitrobenzoate618-98-439 % similar Pranidipine99522-79-939 % similar Methyl 3-nitrobenzoate618-95-139 % similar

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

Elsewhere

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