5,5-dimethyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione

• ChemBase ID: 180699
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1C(=O)C2C(C1=O)CC1=C(C2)CCCC1(C)C
• Canonical SMILES: O=C1NC(=O)C2C1CC1=C(C2)CCCC1(C)C
• InChI: InChI=1S/C14H19NO2/c1-14(2)5-3-4-8-6-9-10(7-11(8)14)13(17)15-12(9)16/h9-10H,3-7H2,1-2H3,(H,15,16,17)
• InChIKey: FCJRBRDWOJFBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione
• IUPAC Traditional name: 5,5-dimethyl-2H,3aH,4H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione

Database IDs

• PubChem SID: 164236609
• PubChem CID: 2843470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6551858
• LogD (pH = 7.4): 1.6547787
• Log P: 1.655191
• Molar Refractivity: 64.9343 cm^3
• Polarizability: 25.371202 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.41749

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds