4-ethoxy-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 247336
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=O)NC(=O)c2c1c(OCC)ccc2
• Canonical SMILES: CCOc1cccc2c1C(=O)NC2=O
• InChI: InChI=1S/C10H9NO3/c1-2-14-7-5-3-4-6-8(7)10(13)11-9(6)12/h3-5H,2H2,1H3,(H,11,12,13)
• InChIKey: RRUNUZOMEZXGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-ethoxy-2H-isoindole-1,3-dione
• Synonyms: 4-ethoxy-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD20729829
• PubChem SID: 164303246
• PubChem CID: 20405276

CALCULATED PROPERTIES

• Acid pKa: 7.904212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.890801
• LogD (pH = 7.4): 0.7757161
• Log P: 0.8925597
• Molar Refractivity: 50.5266 cm^3
• Polarizability: 18.542097 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%