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

• ChemBase ID: 268264
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(C(=O)C)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H13NO4/c1-8(16)12(9(2)17)7-15-13(18)10-5-3-4-6-11(10)14(15)19/h3-6,12H,7H2,1-2H3
• InChIKey: XIMLYUAJDIUXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00994904
• PubChem SID: 164324174
• PubChem CID: 373268

CALCULATED PROPERTIES

• Acid pKa: 11.147936
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0260241
• LogD (pH = 7.4): 1.025948
• Log P: 1.026025
• Molar Refractivity: 68.3894 cm^3
• Polarizability: 25.387373 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%