2,3-dioxo-2,3-dihydro-1H-indole-5-carboxylic acid

• ChemBase ID: 262484
• Molecular Formular: C9H5NO4
• Molecular Mass: 191.1403
• Monoisotopic Mass: 191.02185765
• SMILES: c12C(=O)C(=O)Nc1ccc(c2)C(=O)O
• Canonical SMILES: O=C1Nc2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C9H5NO4/c11-7-5-3-4(9(13)14)1-2-6(5)10-8(7)12/h1-3H,(H,13,14)(H,10,11,12)
• InChIKey: SNPPWTIGLNZFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dioxo-2,3-dihydro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 2,3-dioxo-1H-indole-5-carboxylic acid
• Synonyms: 2,3-dioxoindoline-5-carboxylic acid; 2,3-dioxo-2,3-dihydro-1H-indole-5-carboxylic acid

Database IDs

• CAS Number: 25128-32-9
• MDL Number: MFCD00967204
• PubChem SID: 164318394
• PubChem CID: 3265762

CALCULATED PROPERTIES

• Acid pKa: 3.971284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27805465
• LogD (pH = 7.4): -1.9254212
• Log P: 1.2591264
• Molar Refractivity: 47.7312 cm^3
• Polarizability: 16.98839 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 0.571

Product Information

• Purity: 95%; 98%