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

• ChemBase ID: 86174
• Molecular Formular: C8H4Br2N2O2
• Molecular Mass: 319.93756
• Monoisotopic Mass: 317.86395138
• SMILES: n1c(c2cc(c(c(c2)Br)O)Br)ocn1
• Canonical SMILES: Oc1c(Br)cc(cc1Br)c1nnco1
• InChI: InChI=1S/C8H4Br2N2O2/c9-5-1-4(2-6(10)7(5)13)8-12-11-3-14-8/h1-3,13H
• InChIKey: RICXGHBRPDGRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275582
• PubChem SID: 162073290
• PubChem CID: 5712520

CALCULATED PROPERTIES

• Acid pKa: 5.7181406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0102618
• LogD (pH = 7.4): 0.6799238
• Log P: 2.2133958
• Molar Refractivity: 69.3117 cm^3
• Polarizability: 22.38579 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true