3-[(3-chlorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 58366
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: C1C(CC(=CC1=O)Nc1cc(ccc1)Cl)(C)C
• Canonical SMILES: O=C1C=C(Nc2cccc(c2)Cl)CC(C1)(C)C
• InChI: InChI=1S/C14H16ClNO/c1-14(2)8-12(7-13(17)9-14)16-11-5-3-4-10(15)6-11/h3-7,16H,8-9H2,1-2H3
• InChIKey: CEQJQTUWWPLELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(3-chlorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• Synonyms: 3-[(3-Chlorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD00156401
• PubChem SID: 162063129
• PubChem CID: 956581

CALCULATED PROPERTIES

• Acid pKa: 17.0686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.284676
• LogD (pH = 7.4): 3.284676
• Log P: 3.284676
• Molar Refractivity: 73.206 cm^3
• Polarizability: 27.16038 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false