bicyclo[3.3.1]nona-3,7-diene-2,6-dione

• ChemBase ID: 85214
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: O=C1C2C=CC(=O)C(C2)C=C1
• Canonical SMILES: O=C1C=CC2CC1C=CC2=O
• InChI: InChI=1S/C9H8O2/c10-8-3-1-6-5-7(8)2-4-9(6)11/h1-4,6-7H,5H2
• InChIKey: FEKKORHLKPVNDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[3.3.1]nona-3,7-diene-2,6-dione
• IUPAC Traditional name: bicyclo[3.3.1]nona-3,7-diene-2,6-dione
• Synonyms: bicyclo[3.3.1]nona-3,7-diene-2,6-dione

Database IDs

• MDL Number: MFCD00507831
• PubChem SID: 162072330
• PubChem CID: 145619

CALCULATED PROPERTIES

• Acid pKa: 14.452943
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3714389
• LogD (pH = 7.4): 1.3714387
• Log P: 1.3714389
• Molar Refractivity: 43.0232 cm^3
• Polarizability: 15.515448 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true