chempirical

2-Acetoacetylaminobenzoic acid

C11H11NO4CAS 35354-86-0221.21 g/mol

Open in Covalent MOL file
OOHNOHO
Carboxylic acidKetone

Properties

Molecular formula
C11H11NO4
Molar mass
221.21 g/mol
Exact mass
221.0688 Da
logP
1.95Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4

Identifiers

CAS number
35354-86-0
SMILES
CC(=O)CC(O)=Nc1ccccc1C(=O)O
InChIKey
QINYBRXZAIWZBM-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO4/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11(15)16/h2-5H,6H2,1H3,(H,12,14)(H,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • Benzoic acid, 2-[(1,3-dioxobutyl)amino]-
  • Anthranilic acid, N-acetoacetyl-
  • 2-[(1,3-Dioxobutyl)amino]benzoic acid
  • 2-Acetoacetaminobenzoic acid
  • Acetoacetanilide-2′-carboxylic acid
  • 2-(Acetoacetamido)benzoic acid
  • o-Carboxyacetoacetanilide
  • o-Acetoacetamidobenzoic acid
  • o-Acetoacetylaminobenzoic acid
  • 2-(3-Oxobutanamido)benzoic acid
  • 2-(3-Oxobutanoylamino)benzoic acid

Work with 2-Acetoacetylaminobenzoic acid

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

O-Acetoacetotoluidide93-68-565 % similar N-(2-Chlorophenyl)-3-oxobutanamide93-70-963 % similar Acetoacetanilide102-01-261 % similar O-Acetoacetanisidide92-15-960 % similar N-Acetylanthranilic acid89-52-159 % similar Dihydroavenanthramide D697235-49-754 % similar 3-Oxo-N-(phenylmethyl)butanamide882-36-051 % similar N-(2,4-Dimethylphenyl)-3-oxobutanamide97-36-950 % similar

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

Same formula

Ethyl m-nitrocinnamate5396-71-4 Ethyl 3-(4-nitrophenyl)-2-propenoate953-26-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook