2,3-dioxo-2,3-dihydro-1H-indole-7-carboxylic acid

• ChemBase ID: 82968
• Molecular Formular: C9H5NO4
• Molecular Mass: 191.1403
• Monoisotopic Mass: 191.02185765
• SMILES: N1c2c(cccc2C(=O)C1=O)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1NC(=O)C2=O
• InChI: InChI=1S/C9H5NO4/c11-7-4-2-1-3-5(9(13)14)6(4)10-8(7)12/h1-3H,(H,13,14)(H,10,11,12)
• InChIKey: ROODQCZSWXEDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dioxo-2,3-dihydro-1H-indole-7-carboxylic acid
• IUPAC Traditional name: 2,3-dioxo-1H-indole-7-carboxylic acid
• Synonyms: 2,3-Dioxoindoline-7-carboxylic acid

Database IDs

• CAS Number: 25128-35-2
• MDL Number: MFCD00612492
• PubChem SID: 162070087
• PubChem CID: 2779383

CALCULATED PROPERTIES

• Acid pKa: 3.3654985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21154869
• LogD (pH = 7.4): -1.5154843
• Log P: 1.9091265
• Molar Refractivity: 47.7312 cm^3
• Polarizability: 16.99016 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.571

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%