2-(3-iodo-2-oxopropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 240128
• Molecular Formular: C11H8INO3
• Molecular Mass: 329.09059
• Monoisotopic Mass: 328.95489112
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)CI
• Canonical SMILES: ICC(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H8INO3/c12-5-7(14)6-13-10(15)8-3-1-2-4-9(8)11(13)16/h1-4H,5-6H2
• InChIKey: CKNVDEBXZYTHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-iodo-2-oxopropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3-iodo-2-oxopropyl)isoindole-1,3-dione
• Synonyms: 2-(3-iodo-2-oxopropyl)-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD21647428
• PubChem SID: 164296038
• PubChem CID: 71756469

CALCULATED PROPERTIES

• Acid pKa: 17.114744
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6702688
• LogD (pH = 7.4): 1.6702688
• Log P: 1.6702688
• Molar Refractivity: 66.931 cm^3
• Polarizability: 24.965904 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.651

Product Information

• Purity: 95%