3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]phenol

• ChemBase ID: 123832
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1c(onc1C(C)C)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1onc(n1)C(C)C
• InChI: InChI=1S/C11H12N2O2/c1-7(2)10-12-11(15-13-10)8-4-3-5-9(14)6-8/h3-7,14H,1-2H3
• InChIKey: RXMHZMMNRISLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
• IUPAC Traditional name: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)phenol
• Synonyms: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)phenol

Database IDs

• PubChem SID: 162218185
• PubChem CID: 30028715

CALCULATED PROPERTIES

• Acid pKa: 9.261265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.263085
• LogD (pH = 7.4): 3.2572489
• Log P: 3.2631602
• Molar Refractivity: 67.5824 cm^3
• Polarizability: 21.765888 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true