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

• ChemBase ID: 812393
• Molecular Formular: C7H5IN2O
• Molecular Mass: 260.03187
• Monoisotopic Mass: 259.94466079
• SMILES: c12[nH]c(=O)[nH]c1cc(cc2)I
• Canonical SMILES: Ic1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C7H5IN2O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
• InChIKey: MCYVBTDFXAZDHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40644-14-2

CALCULATED PROPERTIES

• Acid pKa: 12.657139
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0743537
• LogD (pH = 7.4): 2.0743515
• Log P: 2.074354
• Molar Refractivity: 53.3573 cm^3
• Polarizability: 19.075062 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%