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

• ChemBase ID: 58344
• Molecular Formular: C16H15NO
• Molecular Mass: 237.2964
• Monoisotopic Mass: 237.11536411
• SMILES: C1CCC(=CC1=O)Nc1cccc2c1cccc2
• Canonical SMILES: O=C1CCCC(=C1)Nc1cccc2c1cccc2
• InChI: InChI=1S/C16H15NO/c18-14-8-4-7-13(11-14)17-16-10-3-6-12-5-1-2-9-15(12)16/h1-3,5-6,9-11,17H,4,7-8H2
• InChIKey: ROEDTQBQKAUASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(naphthalen-1-yl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-(naphthalen-1-ylamino)cyclohex-2-en-1-one
• Synonyms: 3-(1-Naphthylamino)cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD01168839
• PubChem SID: 162063107
• PubChem CID: 786616

CALCULATED PROPERTIES

• Acid pKa: 16.881569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0830336
• LogD (pH = 7.4): 3.083042
• Log P: 3.0830421
• Molar Refractivity: 75.8277 cm^3
• Polarizability: 29.20324 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