2-(propan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 286795
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: CC(C)N1C(=O)c2c(cccc2)C1=O
• Canonical SMILES: CC(N1C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C11H11NO2/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14/h3-7H,1-2H3
• InChIKey: VPLDXHDOGVIETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-isopropylisoindole-1,3-dione
• Synonyms: 2-Isopropylisoindoline-1,3-dione

Database IDs

• CAS Number: 304-17-6
• MDL Number: MFCD00014582
• PubChem SID: 180672326
• PubChem CID: 67535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6904821
• LogD (pH = 7.4): 1.6904821
• Log P: 1.6904821
• Molar Refractivity: 53.3789 cm^3
• Polarizability: 19.659904 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%