N-(3-phenylpent-3-en-2-ylidene)hydroxylamine

• ChemBase ID: 80419
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N(=C(\C(=C\C)\c1ccccc1)/C)/O
• Canonical SMILES: C/C=C(\c1ccccc1)/C(=N/O)/C
• InChI: InChI=1S/C11H13NO/c1-3-11(9(2)12-13)10-7-5-4-6-8-10/h3-8,13H,1-2H3
• InChIKey: KHJVFWLAELGGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-phenylpent-3-en-2-ylidene)hydroxylamine
• IUPAC Traditional name: N-(3-phenylpent-3-en-2-ylidene)hydroxylamine
• Synonyms: 3-phenylpent-3-en-2-one oxime

Database IDs

• MDL Number: MFCD00114205
• PubChem SID: 162067539
• PubChem CID: 9602655

CALCULATED PROPERTIES

• Acid pKa: 11.2484665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9256675
• LogD (pH = 7.4): 2.9266987
• Log P: 2.9267755
• Molar Refractivity: 54.7898 cm^3
• Polarizability: 20.803453 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true