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

• ChemBase ID: 71059
• Molecular Formular: C8H4INO2
• Molecular Mass: 273.02733
• Monoisotopic Mass: 272.92867637
• SMILES: C1(=O)Nc2c(C1=O)ccc(c2)I
• Canonical SMILES: Ic1ccc2c(c1)NC(=O)C2=O
• InChI: InChI=1S/C8H4INO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)
• InChIKey: PHKAOEGXBSERHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-iodo-1H-indole-2,3-dione
• Synonyms: 6-Iodo-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• CAS Number: 20780-77-2
• MDL Number: MFCD01925283
• PubChem SID: 162036765
• PubChem CID: 14387274

CALCULATED PROPERTIES

• Acid pKa: 8.844196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5303013
• LogD (pH = 7.4): 2.515923
• Log P: 2.530488
• Molar Refractivity: 53.8375 cm^3
• Polarizability: 19.881687 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 1.951

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%