6-cyclohexyl-2,9-dihydro-1H-carbazol-1-one

• ChemBase ID: 53509
• Molecular Formular: C18H19NO
• Molecular Mass: 265.34956
• Monoisotopic Mass: 265.14666423
• SMILES: c12c(c3c([nH]1)ccc(c3)C1CCCCC1)C=CCC2=O
• Canonical SMILES: O=C1CC=Cc2c1[nH]c1c2cc(cc1)C1CCCCC1
• InChI: InChI=1S/C18H19NO/c20-17-8-4-7-14-15-11-13(12-5-2-1-3-6-12)9-10-16(15)19-18(14)17/h4,7,9-12,19H,1-3,5-6,8H2
• InChIKey: HQBQIFFRSMMCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclohexyl-2,9-dihydro-1H-carbazol-1-one
• IUPAC Traditional name: 6-cyclohexyl-2,9-dihydrocarbazol-1-one
• Synonyms: 6-Cyclohexyl-2,9-dihydro-1H-carbazol-1-one

Database IDs

• MDL Number: MFCD16885719
• PubChem SID: 162058272
• PubChem CID: 46925735

CALCULATED PROPERTIES

• Acid pKa: 9.445315
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1356063
• LogD (pH = 7.4): 4.131763
• Log P: 4.1356554
• Molar Refractivity: 82.5989 cm^3
• Polarizability: 32.372257 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false