2,4-diiodo-6-(1,3,4-oxadiazol-2-yl)phenol

• ChemBase ID: 86171
• Molecular Formular: C8H4I2N2O2
• Molecular Mass: 413.9385
• Monoisotopic Mass: 413.83622338
• SMILES: n1c(c2cc(cc(c2O)I)I)ocn1
• Canonical SMILES: Ic1cc(I)c(c(c1)c1ocnn1)O
• InChI: InChI=1S/C8H4I2N2O2/c9-4-1-5(7(13)6(10)2-4)8-12-11-3-14-8/h1-3,13H
• InChIKey: NJSGIPCGJMOEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diiodo-6-(1,3,4-oxadiazol-2-yl)phenol
• IUPAC Traditional name: 2,4-diiodo-6-(1,3,4-oxadiazol-2-yl)phenol
• Synonyms: 2,4-diiodo-6-(1,3,4-oxadiazol-2-yl)phenol

Database IDs

• MDL Number: MFCD00275576
• PubChem SID: 162073287
• PubChem CID: 5712519

CALCULATED PROPERTIES

• Acid pKa: 6.301207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.470657
• LogD (pH = 7.4): 1.4473021
• Log P: 2.5337794
• Molar Refractivity: 80.7911 cm^3
• Polarizability: 27.161499 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true