(2Z)-N-(2,4-dimethylphenyl)-2-(N-hydroxyimino)-3-oxobutanamide

• ChemBase ID: 232059
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(=O)(/C(=N\O)/C(=O)C)Nc1c(cc(cc1)C)C
• Canonical SMILES: O/N=C(\C(=O)Nc1ccc(cc1C)C)/C(=O)C
• InChI: InChI=1S/C12H14N2O3/c1-7-4-5-10(8(2)6-7)13-12(16)11(14-17)9(3)15/h4-6,17H,1-3H3,(H,13,16)/b14-11-
• InChIKey: SMGXMOJSLVDNFW-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-N-(2,4-dimethylphenyl)-2-(N-hydroxyimino)-3-oxobutanamide
• IUPAC Traditional name: (2Z)-N-(2,4-dimethylphenyl)-2-(N-hydroxyimino)-3-oxobutanamide
• Synonyms: N-(2,4-Dimethyl-phenyl)-2-hydroxyimino-3-oxo-butyramide

Database IDs

• CAS Number: 42056-96-2
• MDL Number: MFCD03988203
• PubChem SID: 164287969
• PubChem CID: 6409065

CALCULATED PROPERTIES

• Acid pKa: 1.7860216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46754605
• LogD (pH = 7.4): 0.4495536
• Log P: 2.8257182
• Molar Refractivity: 65.5171 cm^3
• Polarizability: 23.938154 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.819

Product Information

• Purity: 95%