chempirical

Ethyl 3-cyano-3-phenylpyruvate

C12H11NO3CAS 6362-63-6217.22 g/mol

Open in Covalent MOL file
OOON
EsterKetoneNitrile

Properties

Molecular formula
C12H11NO3
Molar mass
217.22 g/mol
Exact mass
217.0739 Da
logP
1.43Crippen estimate
Polar surface area
67.2 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Identifiers

CAS number
6362-63-6
SMILES
CCOC(=O)C(=O)C(C#N)C1=CC=CC=C1
InChIKey
YWNRATDDUSMBPR-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3

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Names and synonyms

12 names
  • Ethyl 3-cyano-2-oxo-3-phenylpropanoate
  • Ethyl phenylcyanopyruvate
  • Cyanophenylpyruvic acid ethyl ester
  • Ethyl cyanophenylpyruvate
  • Ethyl .alpha.-cyanophenylpyruvate
  • Ethyl 3-cyano-2-oxo-3-phenyl-propanoate
  • Ethyl3-cyano-3-phenylpyruvate
  • Benzenepropanoic acid, beta-cyano-alpha-oxo-, ethyl ester
  • Benzenepropanoic acid, .beta.-cyano-.alpha.-oxo-, ethyl ester
  • Ethyl 3-cyano-2-oxo-3-phenylpropionate
  • Ethyl I(2)-cyano-I+/--oxobenzenepropanoate
  • 3-Cyano-2-oxo-3-phenyl-propionic acid ethyl ester

Work with Ethyl 3-cyano-3-phenylpyruvate

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

Diethyl benzylidenemalonate5292-53-549 % similar Ethyl 2-cyano-3,3-diphenylacrylate5232-99-548 % similar Ethyl α-chlorobenzeneacetate4773-33-545 % similar Ethyl 3-methyl-2-oxobutanoate20201-24-545 % similar (-)-Ethyl mandelate10606-72-144 % similar Ethyl oxanilate1457-85-844 % similar Ethyl α-bromobenzeneacetate2882-19-144 % similar (±)-Ethyl mandelate4358-88-744 % similar

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

Same formula

2-Phenyl-5-methyloxazole-4-acetic acid107367-98-6 Methyl N-(7-hydroxy-1-naphthalenyl)carbamate132-63-8 Oxazolone15646-46-5 Ethyl 5-phenylisoxazole-3-carboxylate7063-99-2

Elsewhere

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