7-iodo-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 298117
• Molecular Formular: C8H6INO
• Molecular Mass: 259.04381
• Monoisotopic Mass: 258.94941182
• SMILES: c1cc2c(c(c1)I)NC(=O)C2
• Canonical SMILES: O=C1Cc2c(N1)c(I)ccc2
• InChI: InChI=1S/C8H6INO/c9-6-3-1-2-5-4-7(11)10-8(5)6/h1-3H,4H2,(H,10,11)
• InChIKey: KLJWMAKCVALVKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-iodo-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 7-iodo-1,3-dihydroindol-2-one
• Synonyms: 7-Iodo-2-indolinone; 7-Iodooxindole; 7-碘吲哚酮

Database IDs

• MDL Number: MFCD09835634
• PubChem SID: 180683648
• PubChem CID: 11470918

CALCULATED PROPERTIES

• Acid pKa: 12.514744
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0009947
• LogD (pH = 7.4): 2.0009916
• Log P: 2.0009947
• Molar Refractivity: 52.9474 cm^3
• Polarizability: 19.709234 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 96%