chempirical

O-Acetoacetotoluidide

C11H13NO2CAS 93-68-5191.23 g/mol

Open in Covalent MOL file
OOHN
Ketone

Properties

Molecular formula
C11H13NO2
Molar mass
191.23 g/mol
Exact mass
191.0946 Da
Melting point
107–108 °C
logP
2.56Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Identifiers

CAS number
93-68-5
SMILES
CC(=O)CC(O)=Nc1ccccc1C
InChIKey
TVZIWRMELPWPPR-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)

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Names and synonyms

13 names · show all
  • Butanamide, N-(2-methylphenyl)-3-oxo-
  • N-(2-Methylphenyl)-3-oxobutanamide
  • 2-(Acetoacetylamino)toluene
  • 2′-Methylacetoacetanilide
  • o-Methylacetoacetanilide
  • Acetoacetic acid 2-methylanilide
  • 2-Methylacetoacetanilide
  • Acetoacetic acid o-toluidide
  • NSC 7655
  • N-(2-Methylphenyl)acetoacetamide
  • N-Acetoacetyl-o-toluidine
  • N-Acetoacetyl-2-methylaniline
  • 3-Oxo-N-o-tolyl-butyramide

Work with O-Acetoacetotoluidide

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-(2,4-Dimethylphenyl)-3-oxobutanamide97-36-968 % similar N-(2-Chlorophenyl)-3-oxobutanamide93-70-967 % similar 2-Acetoacetylaminobenzoic acid35354-86-065 % similar Acetoacetanilide102-01-264 % similar O-Acetoacetanisidide92-15-963 % similar 3-Oxo-N-(phenylmethyl)butanamide882-36-054 % similar N-(2-Methylphenyl)acetamide120-66-151 % similar N-(2,5-Dichlorophenyl)-3-oxobutanamide2044-72-651 % similar

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

Same formula

(1,2,3,4-Tetrahydro-isoquinolin-1-yl)-acetic acid105400-81-5 (3R)-3-Phenyl-L-proline118758-48-8 4-Morpholinobenzaldehyde1204-86-0 4-Formyl-N-(1-methylethyl)benzamide13255-50-0 4-(Dimethylamino)cinnamic acid1552-96-1 N-(4-Methylphenyl)-3-oxobutanamide2415-85-2 3,4-Dihydro-6,7-dimethoxyisoquinoline3382-18-1 3-(4-Morpholinyl)benzaldehyde446866-87-1

Elsewhere

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