2-(2-methylphenyl)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 310731
• Molecular Formular: C16H12O2
• Molecular Mass: 236.26528
• Monoisotopic Mass: 236.08372962
• SMILES: C1(C(=O)c2c(C1=O)cccc2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1C1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H12O2/c1-10-6-2-3-7-11(10)14-15(17)12-8-4-5-9-13(12)16(14)18/h2-9,14H,1H3
• InChIKey: BNNKKSAOPJGWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-(2-methylphenyl)-2H-indene-1,3-dione
• Synonyms: 2-(2-methylphenyl)-1H-indene-1,3(2H)-dione

Database IDs

• CAS Number: 15432-97-0
• MDL Number: MFCD20502974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0728796
• LogD (pH = 7.4): 1.4721825
• Log P: 3.3943267
• Molar Refractivity: 70.2747 cm^3
• Polarizability: 26.58925 Å^3
• Polar Surface Area: 34.14 Å^2