3-[(5-chloro-2-methylphenyl)amino]cyclohex-2-en-1-one

• ChemBase ID: 58337
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: C1CCC(=CC1=O)Nc1cc(ccc1C)Cl
• Canonical SMILES: Cc1ccc(cc1NC1=CC(=O)CCC1)Cl
• InChI: InChI=1S/C13H14ClNO/c1-9-5-6-10(14)7-13(9)15-11-3-2-4-12(16)8-11/h5-8,15H,2-4H2,1H3
• InChIKey: RVZSMRGQORLIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-chloro-2-methylphenyl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(5-chloro-2-methylphenyl)amino]cyclohex-2-en-1-one
• Synonyms: 3-[(5-Chloro-2-methylphenyl)amino]-cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD15146470
• PubChem SID: 162063100
• PubChem CID: 11096578

CALCULATED PROPERTIES

• Acid pKa: 16.81424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2110312
• LogD (pH = 7.4): 3.2110314
• Log P: 3.2110314
• Molar Refractivity: 69.2235 cm^3
• Polarizability: 25.239605 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