1-acetyl-5-iodo-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 810691
• Molecular Formular: C9H7IN2O2
• Molecular Mass: 302.06855
• Monoisotopic Mass: 301.95522547
• SMILES: c12n(c(=O)[nH]c1cc(cc2)I)C(=O)C
• Canonical SMILES: Ic1ccc2c(c1)[nH]c(=O)n2C(=O)C
• InChI: InChI=1S/C9H7IN2O2/c1-5(13)12-8-3-2-6(10)4-7(8)11-9(12)14/h2-4H,1H3,(H,11,14)
• InChIKey: CVKYOVGGHBKPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-5-iodo-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-acetyl-5-iodo-3H-1,3-benzodiazol-2-one
• Synonyms: 1-ACETYL-5-IODO-1,3-DIHYDRO-BENZIMIDAZOL-2-ONE

Database IDs

• CAS Number: 1060802-97-2

CALCULATED PROPERTIES

• Acid pKa: 10.411785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7033471
• LogD (pH = 7.4): 1.7029507
• Log P: 1.7033521
• Molar Refractivity: 61.1424 cm^3
• Polarizability: 22.85314 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%