2-(3,5-dioxohexyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 239578
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC(=O)CC(=O)C
• Canonical SMILES: O=C(CC(=O)C)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H13NO4/c1-9(16)8-10(17)6-7-15-13(18)11-4-2-3-5-12(11)14(15)19/h2-5H,6-8H2,1H3
• InChIKey: CALZWUSDFAJGRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dioxohexyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3,5-dioxohexyl)isoindole-1,3-dione
• Synonyms: 2-(3,5-dioxohexyl)-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD22578442
• PubChem SID: 164295488
• PubChem CID: 71756439

CALCULATED PROPERTIES

• Acid pKa: 8.8990965
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1834016
• LogD (pH = 7.4): 1.170035
• Log P: 1.1835747
• Molar Refractivity: 68.4418 cm^3
• Polarizability: 25.387384 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%