methyl 2,3-dioxo-2,3-dihydro-1H-indole-7-carboxylate

• ChemBase ID: 287704
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: O=C(c1cccc2c1NC(=O)C2=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1NC(=O)C2=O
• InChI: InChI=1S/C10H7NO4/c1-15-10(14)6-4-2-3-5-7(6)11-9(13)8(5)12/h2-4H,1H3,(H,11,12,13)
• InChIKey: BKMLLFWFPNUDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dioxo-2,3-dihydro-1H-indole-7-carboxylate
• IUPAC Traditional name: methyl 2,3-dioxo-1H-indole-7-carboxylate
• Synonyms: Methyl 2,3-dioxoindoline-7-carboxylate

Database IDs

• CAS Number: 103030-10-0
• PubChem SID: 180673235
• PubChem CID: 1946733

CALCULATED PROPERTIES

• Acid pKa: 8.243468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2542763
• LogD (pH = 7.4): 2.1999164
• Log P: 2.2550206
• Molar Refractivity: 52.5003 cm^3
• Polarizability: 19.043213 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%