3-[(2,4-dichlorophenyl)amino]cyclohex-2-en-1-one

• ChemBase ID: 58342
• Molecular Formular: C12H11Cl2NO
• Molecular Mass: 256.12784
• Monoisotopic Mass: 255.02176934
• SMILES: C1CCC(=CC1=O)Nc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C1CCCC(=C1)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H11Cl2NO/c13-8-4-5-12(11(14)6-8)15-9-2-1-3-10(16)7-9/h4-7,15H,1-3H2
• InChIKey: ZERMFKSYMXOKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dichlorophenyl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(2,4-dichlorophenyl)amino]cyclohex-2-en-1-one
• Synonyms: 3-[(2,4-Dichlorophenyl)amino]cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD15146472
• PubChem SID: 162063105
• PubChem CID: 45032994

CALCULATED PROPERTIES

• Acid pKa: 15.700005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3016546
• LogD (pH = 7.4): 3.3016546
• Log P: 3.3016546
• Molar Refractivity: 68.9871 cm^3
• Polarizability: 25.3729 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