2-(2,4-dioxopentyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 801350
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1ccc2C(=O)N(C(=O)c2c1)CC(=O)CC(=O)C
• Canonical SMILES: O=C(CN1C(=O)c2c(C1=O)cccc2)CC(=O)C
• InChI: InChI=1S/C13H11NO4/c1-8(15)6-9(16)7-14-12(17)10-4-2-3-5-11(10)13(14)18/h2-5H,6-7H2,1H3
• InChIKey: BXZJQMPHLFGJME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxopentyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2,4-dioxopentyl)isoindole-1,3-dione
• Synonyms: 2-(2,4-DIOXOPENTYL)-1H-ISOINDOLE-1,3(2H)-DIONE

CALCULATED PROPERTIES

• Acid pKa: 9.0066185
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94642675
• LogD (pH = 7.4): 0.9359557
• Log P: 0.94656193
• Molar Refractivity: 63.7424 cm^3
• Polarizability: 23.560165 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%