chempirical

N-(2,5-Dichlorophenyl)-3-oxobutanamide

C10H9Cl2NO2CAS 2044-72-6246.09 g/mol

Open in Covalent MOL file
OOHNClCl
Aryl halideKetone

Properties

Molecular formula
C10H9Cl2NO2
Molar mass
246.09 g/mol
Exact mass
245.0010 Da
Melting point
94–96 °C
logP
3.56Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Identifiers

CAS number
2044-72-6
SMILES
CC(=O)CC(O)=Nc1cc(Cl)ccc1Cl
InChIKey
HLMZZYYGOKOOTA-UHFFFAOYSA-N
InChI
InChI=1S/C10H9Cl2NO2/c1-6(14)4-10(15)13-9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3,(H,13,15)

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Names and synonyms

5 names
  • Butanamide, N-(2,5-dichlorophenyl)-3-oxo-
  • Acetoacetanilide, 2′,5′-dichloro-
  • 2′,5′-Dichloroacetoacetanilide
  • Acetoacetic acid-2,5-dichloroanilide
  • NSC 3911

Work with N-(2,5-Dichlorophenyl)-3-oxobutanamide

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

N-(2-Chlorophenyl)-3-oxobutanamide93-70-973 % similar N-(4-Chloro-2,5-dimethoxyphenyl)-3-oxobutanamide4433-79-856 % similar O-Acetoacetotoluidide93-68-551 % similar Acetoacetanilide102-01-250 % similar 2-Acetoacetylaminobenzoic acid35354-86-049 % similar N-(2,4-Dimethoxyphenyl)-3-oxobutanamide16715-79-048 % similar N-(2,5-Dimethoxyphenyl)-3-oxobutanamide6375-27-548 % similar O-Acetoacetanisidide92-15-948 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook