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

• ChemBase ID: 58372
• Molecular Formular: C12H12BrNO
• Molecular Mass: 266.13378
• Monoisotopic Mass: 265.01022601
• SMILES: C1CCC(=CC1=O)Nc1cc(ccc1)Br
• Canonical SMILES: O=C1CCCC(=C1)Nc1cccc(c1)Br
• InChI: InChI=1S/C12H12BrNO/c13-9-3-1-4-10(7-9)14-11-5-2-6-12(15)8-11/h1,3-4,7-8,14H,2,5-6H2
• InChIKey: ZPRRRRKVJNWYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-bromophenyl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(3-bromophenyl)amino]cyclohex-2-en-1-one
• Synonyms: 3-[(3-Bromophenyl)amino]cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD15146482
• PubChem SID: 162063135
• PubChem CID: 45033001

CALCULATED PROPERTIES

• Acid pKa: 17.18525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8623178
• LogD (pH = 7.4): 2.8623178
• Log P: 2.8623178
• Molar Refractivity: 67.0003 cm^3
• Polarizability: 24.36672 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