7-iodo-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 814616
• Molecular Formular: C9H6INO2
• Molecular Mass: 287.05391
• Monoisotopic Mass: 286.94432644
• SMILES: c1(cc2c(cc1)CC(=O)NC2=O)I
• Canonical SMILES: O=C1NC(=O)c2c(C1)ccc(c2)I
• InChI: InChI=1S/C9H6INO2/c10-6-2-1-5-3-8(12)11-9(13)7(5)4-6/h1-2,4H,3H2,(H,11,12,13)
• InChIKey: KCINVXIYSCLJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-iodo-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 7-iodo-2,4-dihydroisoquinoline-1,3-dione
• Synonyms: 7-iodoisoquinoline-1,3(2H,4H)-dione

Database IDs

• CAS Number: 501130-52-5

CALCULATED PROPERTIES

• Acid pKa: 7.8955274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5860568
• LogD (pH = 7.4): 1.4689188
• Log P: 1.6025329
• Molar Refractivity: 56.7287 cm^3
• Polarizability: 21.510609 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%