7-iodo-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 262318
• Molecular Formular: C8H4INO2
• Molecular Mass: 273.02733
• Monoisotopic Mass: 272.92867637
• SMILES: N1C(=O)C(=O)c2c1c(I)ccc2
• Canonical SMILES: O=C1Nc2c(C1=O)cccc2I
• InChI: InChI=1S/C8H4INO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
• InChIKey: RLGIFVDILDEIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-iodo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-iodo-1H-indole-2,3-dione
• Synonyms: 7-iodo-2,3-dihydro-1H-indole-2,3-dione; 7-Iodoindoline-2,3-dione; 7-Iodo-1H-indole-2,3-dione; 7-Iodoisatin; 7-碘吲哚满二酮

Database IDs

• CAS Number: 20780-78-3
• MDL Number: MFCD01248407
• PubChem SID: 164318228
• PubChem CID: 4043705

CALCULATED PROPERTIES

• Acid pKa: 8.504201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5300796
• LogD (pH = 7.4): 2.499299
• Log P: 2.530488
• Molar Refractivity: 53.8375 cm^3
• Polarizability: 19.888151 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.951

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%