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

• ChemBase ID: 180191
• Molecular Formular: C8H6INO
• Molecular Mass: 259.04381
• Monoisotopic Mass: 258.94941182
• SMILES: N1c2c(CC1=O)ccc(c2)I
• Canonical SMILES: O=C1Cc2c(N1)cc(cc2)I
• InChI: InChI=1S/C8H6INO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)
• InChIKey: UGEPVMQRMXPCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-iodo-1,3-dihydroindol-2-one
• Synonyms: 6-Iodoxindole

Database IDs

• CAS Number: 919103-45-0
• PubChem SID: 164236101
• PubChem CID: 53418819

CALCULATED PROPERTIES

• Acid pKa: 13.087966
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0009947
• LogD (pH = 7.4): 2.0009937
• Log P: 2.0009947
• Molar Refractivity: 52.9474 cm^3
• Polarizability: 19.702784 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true