2-(3,3-dimethyl-2-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 56230
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H15NO3/c1-14(2,3)11(16)8-15-12(17)9-6-4-5-7-10(9)13(15)18/h4-7H,8H2,1-3H3
• InChIKey: HAFOAXRAJBJRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3-dimethyl-2-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3,3-dimethyl-2-oxobutyl)isoindole-1,3-dione
• Synonyms: 2-(3,3-Dimethyl-2-oxobutyl)-1H-isoindole-1,3(2H)-dione

Database IDs

• CAS Number: 56658-35-6
• MDL Number: MFCD01934804
• PubChem SID: 162060993
• PubChem CID: 304323

CALCULATED PROPERTIES

• Acid pKa: 19.909407
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5242443
• LogD (pH = 7.4): 2.5242443
• Log P: 2.5242443
• Molar Refractivity: 67.5496 cm^3
• Polarizability: 25.269653 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false