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

• ChemBase ID: 86169
• Molecular Formular: C8H4I2N2O2
• Molecular Mass: 413.9385
• Monoisotopic Mass: 413.83622338
• SMILES: n1c(c2cc(c(c(c2)I)O)I)ocn1
• Canonical SMILES: Oc1c(I)cc(cc1I)c1nnco1
• InChI: InChI=1S/C8H4I2N2O2/c9-5-1-4(2-6(10)7(5)13)8-12-11-3-14-8/h1-3,13H
• InChIKey: LDJICETZDKOZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275606
• PubChem SID: 162073285
• PubChem CID: 5712517

CALCULATED PROPERTIES

• Acid pKa: 6.2127137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4576108
• LogD (pH = 7.4): 1.3751757
• Log P: 2.5337794
• Molar Refractivity: 80.7911 cm^3
• Polarizability: 27.165535 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true