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

• ChemBase ID: 259341
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=O)Nc2c(C1=O)ccc(c2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)NC(=O)C2=O
• InChI: InChI=1S/C10H9NO3/c1-2-14-6-3-4-7-8(5-6)11-10(13)9(7)12/h3-5H,2H2,1H3,(H,11,12,13)
• InChIKey: REGUKPZQIPNZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-ethoxy-1H-indole-2,3-dione
• Synonyms: 6-ethoxy-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD11858021
• PubChem SID: 164315251
• PubChem CID: 39869078

CALCULATED PROPERTIES

• Acid pKa: 8.778055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8004627
• LogD (pH = 7.4): 1.7837702
• Log P: 1.8006803
• Molar Refractivity: 51.6868 cm^3
• Polarizability: 18.919647 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%