2,3-dihydro-1H-phenalene-1,3-dione

• ChemBase ID: 83324
• Molecular Formular: C13H8O2
• Molecular Mass: 196.20142
• Monoisotopic Mass: 196.0524295
• SMILES: O=C1c2cccc3c2c(ccc3)C(=O)C1
• Canonical SMILES: O=C1CC(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C13H8O2/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-6H,7H2
• InChIKey: VTZCFZARCVFOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-phenalene-1,3-dione
• IUPAC Traditional name: 2H-phenalene-1,3-dione
• Synonyms: 2,3-dihydro-1H-phenalene-1,3-dione

Database IDs

• MDL Number: MFCD00099182
• PubChem SID: 162070443
• PubChem CID: 79896

CALCULATED PROPERTIES

• Acid pKa: 2.4343865
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6265844
• LogD (pH = 7.4): -0.9833993
• Log P: 2.1935918
• Molar Refractivity: 57.0142 cm^3
• Polarizability: 22.765196 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true