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

• ChemBase ID: 58373
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: C1CCC(=CC1=O)Nc1c(cccc1)C
• Canonical SMILES: O=C1CCCC(=C1)Nc1ccccc1C
• InChI: InChI=1S/C13H15NO/c1-10-5-2-3-8-13(10)14-11-6-4-7-12(15)9-11/h2-3,5,8-9,14H,4,6-7H2,1H3
• InChIKey: YBURBRFEPBVTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146483
• PubChem SID: 162063136
• PubChem CID: 45033008

CALCULATED PROPERTIES

• Acid pKa: 17.273787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6069782
• LogD (pH = 7.4): 2.6069865
• Log P: 2.6069868
• Molar Refractivity: 64.4187 cm^3
• Polarizability: 23.39204 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