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

• ChemBase ID: 58370
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: C1CCC(=CC1=O)Nc1c(c(ccc1)Cl)C
• Canonical SMILES: Cc1c(NC2=CC(=O)CCC2)cccc1Cl
• InChI: InChI=1S/C13H14ClNO/c1-9-12(14)6-3-7-13(9)15-10-4-2-5-11(16)8-10/h3,6-8,15H,2,4-5H2,1H3
• InChIKey: VMWSQKYLZIZIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03488388
• PubChem SID: 162063133
• PubChem CID: 888796

CALCULATED PROPERTIES

• Acid pKa: 16.897305
• 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: 25.242334 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