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

• ChemBase ID: 111406
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: Cc1cccc(c1)N1C(=O)c2ccccc2C1=O
• Canonical SMILES: Cc1cccc(c1)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H11NO2/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15(16)18/h2-9H,1H3
• InChIKey: FKKIPNKONXXQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2314-76-3
• PubChem SID: 162103311
• PubChem CID: 233441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.088479
• LogD (pH = 7.4): 3.088479
• Log P: 3.088479
• Molar Refractivity: 69.0303 cm^3
• Polarizability: 25.852102 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219040

MP Biomedicals Rare Chemical collection