5,6-dimethoxy-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 257772
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c12c(NC(=O)C1=O)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)NC(=O)C2=O
• InChI: InChI=1S/C10H9NO4/c1-14-7-3-5-6(4-8(7)15-2)11-10(13)9(5)12/h3-4H,1-2H3,(H,11,12,13)
• InChIKey: HBNMEXSXIIAELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5,6-dimethoxy-1H-indole-2,3-dione
• Synonyms: 5,6-dimethoxy-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD06496496
• PubChem SID: 164313682
• PubChem CID: 4739148

CALCULATED PROPERTIES

• Acid pKa: 8.934878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2860495
• LogD (pH = 7.4): 1.2743397
• Log P: 1.286201
• Molar Refractivity: 53.4014 cm^3
• Polarizability: 19.644161 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%