2-[1-(hydroxyimino)propyl]phenol

• ChemBase ID: 80936
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: N(=C(\c1c(cccc1)O)/CC)/O
• Canonical SMILES: CC/C(=N\O)/c1ccccc1O
• InChI: InChI=1S/C9H11NO2/c1-2-8(10-12)7-5-3-4-6-9(7)11/h3-6,11-12H,2H2,1H3
• InChIKey: JJMSLHJQXBZCAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(hydroxyimino)propyl]phenol
• IUPAC Traditional name: 2-[1-(hydroxyimino)propyl]phenol
• Synonyms: 1-(2-hydroxyphenyl)propan-1-one oxime

Database IDs

• MDL Number: MFCD00119154
• PubChem SID: 162068055
• PubChem CID: 5708727

CALCULATED PROPERTIES

• Acid pKa: 7.764339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9348763
• LogD (pH = 7.4): 1.7818731
• Log P: 1.9373436
• Molar Refractivity: 46.8903 cm^3
• Polarizability: 17.862442 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true