3-[(3-chloro-4-methylphenyl)amino]cyclohex-2-en-1-one

• ChemBase ID: 58361
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: C1CCC(=CC1=O)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: O=C1CCCC(=C1)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C13H14ClNO/c1-9-5-6-11(8-13(9)14)15-10-3-2-4-12(16)7-10/h5-8,15H,2-4H2,1H3
• InChIKey: XLQRSLVBMZJSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chloro-4-methylphenyl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(3-chloro-4-methylphenyl)amino]cyclohex-2-en-1-one
• Synonyms: 3-[(3-Chloro-4-methylphenyl)amino]-cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD15146477
• PubChem SID: 162063124
• PubChem CID: 45032998

CALCULATED PROPERTIES

• Acid pKa: 17.4996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.211031
• LogD (pH = 7.4): 3.2110314
• Log P: 3.2110314
• Molar Refractivity: 69.2235 cm^3
• Polarizability: 25.241875 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