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

• ChemBase ID: 111343
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: Cc1ccccc1N1C(=O)c2ccccc2C1=O
• Canonical SMILES: Cc1ccccc1N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H11NO2/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15(16)18/h2-9H,1H3
• InChIKey: KPYGHQALDAITMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-methylphenyl)isoindole-1,3-dione
• Synonyms: N-o-TOLYLPHTHALIMIDE

Database IDs

• CAS Number: 2464-33-7
• PubChem SID: 162103245
• PubChem CID: 94776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0884788
• LogD (pH = 7.4): 3.088479
• Log P: 3.088479
• Molar Refractivity: 69.0303 cm^3
• Polarizability: 25.852798 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218720

MP Biomedicals Rare Chemical collection