N-(2-chloro-3-phenylprop-2-en-1-ylidene)hydroxylamine

• ChemBase ID: 81579
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: N(=C\C(=C\c1ccccc1)\Cl)/O
• Canonical SMILES: O/N=C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C9H8ClNO/c10-9(7-11-12)6-8-4-2-1-3-5-8/h1-7,12H
• InChIKey: PJQVZKMPNJAPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-3-phenylprop-2-en-1-ylidene)hydroxylamine
• IUPAC Traditional name: N-(2-chloro-3-phenylprop-2-en-1-ylidene)hydroxylamine
• Synonyms: 2-chloro-3-phenylacrylaldehyde oxime

Database IDs

• MDL Number: MFCD00661948
• PubChem SID: 162068698
• PubChem CID: 9582177

CALCULATED PROPERTIES

• Acid pKa: 8.9928665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3757305
• LogD (pH = 7.4): 2.364996
• Log P: 2.3759022
• Molar Refractivity: 50.7475 cm^3
• Polarizability: 18.932386 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true