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

• ChemBase ID: 58339
• Molecular Formular: C12H12INO
• Molecular Mass: 313.13425
• Monoisotopic Mass: 312.99636201
• SMILES: C1CCC(=CC1=O)Nc1ccc(cc1)I
• Canonical SMILES: O=C1CCCC(=C1)Nc1ccc(cc1)I
• InChI: InChI=1S/C12H12INO/c13-9-4-6-10(7-5-9)14-11-2-1-3-12(15)8-11/h4-8,14H,1-3H2
• InChIKey: IPZOTRUUMVRCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-iodophenyl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(4-iodophenyl)amino]cyclohex-2-en-1-one
• Synonyms: 3-[(4-Iodophenyl)amino]cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD02707431
• PubChem SID: 162063102
• PubChem CID: 3467952

CALCULATED PROPERTIES

• Acid pKa: 17.419048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.022508
• LogD (pH = 7.4): 3.0225098
• Log P: 3.0225098
• Molar Refractivity: 72.74 cm^3
• Polarizability: 26.697447 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