N-{4-[(1Z)-1-(hydroxyimino)ethyl]phenyl}propanamide

• ChemBase ID: 256486
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C(=O)(Nc1ccc(/C(=N\O)/C)cc1)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)/C(=N\O)/C
• InChI: InChI=1S/C11H14N2O2/c1-3-11(14)12-10-6-4-9(5-7-10)8(2)13-15/h4-7,15H,3H2,1-2H3,(H,12,14)/b13-8-
• InChIKey: OWJFSHAEWGJFKT-JYRVWZFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1Z)-1-(hydroxyimino)ethyl]phenyl}propanamide
• IUPAC Traditional name: N-{4-[(1Z)-1-(hydroxyimino)ethyl]phenyl}propanamide
• Synonyms: N-{4-[N-hydroxyethanimidoyl]phenyl}propanamide

Database IDs

• MDL Number: MFCD09939451
• PubChem SID: 164312396
• PubChem CID: 43810642

CALCULATED PROPERTIES

• Acid pKa: 8.659137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4778
• LogD (pH = 7.4): 1.4554346
• Log P: 1.4786193
• Molar Refractivity: 59.7724 cm^3
• Polarizability: 22.138187 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.895

Product Information

• Purity: 95%