5-ethoxy-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 257835
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=O)Nc2c(C1=O)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C10H9NO3/c1-2-14-6-3-4-8-7(5-6)9(12)10(13)11-8/h3-5H,2H2,1H3,(H,11,12,13)
• InChIKey: VPBTXKVUDRKXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-ethoxy-1H-indole-2,3-dione
• Synonyms: 5-ethoxy-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD03321629
• PubChem SID: 164313745
• PubChem CID: 16794790

CALCULATED PROPERTIES

• Acid pKa: 9.096196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8005757
• LogD (pH = 7.4): 1.7924608
• Log P: 1.8006803
• Molar Refractivity: 51.6868 cm^3
• Polarizability: 18.91951 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%