methyl 2,3-dioxo-2,3-dihydro-1H-indole-6-carboxylate

• ChemBase ID: 63200
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: c1cc2C(=O)C(=O)Nc2cc1C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2=O
• InChI: InChI=1S/C10H7NO4/c1-15-10(14)5-2-3-6-7(4-5)11-9(13)8(6)12/h2-4H,1H3,(H,11,12,13)
• InChIKey: WUSOZUAKIZDOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dioxo-2,3-dihydro-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 2,3-dioxo-1H-indole-6-carboxylate
• Synonyms: 1H-Indole-6-carboxylic acid, 2,3-dihydro-2,3-dioxo-, methyl ester

Database IDs

• CAS Number: 213670-35-0
• MDL Number: MFCD17214341
• PubChem SID: 162028939
• PubChem CID: 46941536

CALCULATED PROPERTIES

• Acid pKa: 8.800125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6048138
• LogD (pH = 7.4): 1.5889313
• Log P: 1.6050205
• Molar Refractivity: 52.5003 cm^3
• Polarizability: 19.042189 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%