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

• ChemBase ID: 42621
• Molecular Formular: C8H4INO2
• Molecular Mass: 273.02733
• Monoisotopic Mass: 272.92867637
• SMILES: c12C(=O)C(=O)Nc1cccc2I
• Canonical SMILES: O=C1Nc2c(C1=O)c(I)ccc2
• InChI: InChI=1S/C8H4INO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)
• InChIKey: NYWOXCHAPWQNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-iodo-1H-indole-2,3-dione
• Synonyms: 4-Iodo-1H-indole-2,3-dione; 4-Iodoindoline-2,3-dione; 4-iodo-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• CAS Number: 20780-75-0
• MDL Number: MFCD03427300
• PubChem SID: 162047384
• PubChem CID: 10635951

CALCULATED PROPERTIES

• Acid pKa: 8.849274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5303035
• LogD (pH = 7.4): 2.5160892
• Log P: 2.530488
• Molar Refractivity: 53.8375 cm^3
• Polarizability: 19.88535 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C; 227 - 229 °C; 227-229°C
• Hydrophobicity(logP): 1.951

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%