3-amino-5-phenylcyclohex-2-en-1-one

• ChemBase ID: 123013
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: C1=C(CC(CC1=O)c1ccccc1)N
• Canonical SMILES: NC1=CC(=O)CC(C1)c1ccccc1
• InChI: InChI=1S/C12H13NO/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,8,10H,6-7,13H2
• InChIKey: VMMNLWBJTKNPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-phenylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-amino-5-phenylcyclohex-2-en-1-one
• Synonyms: 5-amino-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one

Database IDs

• PubChem SID: 162217366
• PubChem CID: 12210105

CALCULATED PROPERTIES

• Acid pKa: 19.093401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.276139
• LogD (pH = 7.4): 1.4403524
• Log P: 1.4429055
• Molar Refractivity: 57.6881 cm^3
• Polarizability: 21.6228 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true