3-(3-methyl-1,2,4-oxadiazol-5-yl)phenol

• ChemBase ID: 123977
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1c(onc1C)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1onc(n1)C
• InChI: InChI=1S/C9H8N2O2/c1-6-10-9(13-11-6)7-3-2-4-8(12)5-7/h2-5,12H,1H3
• InChIKey: LRNKLYYRAKUFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
• IUPAC Traditional name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
• Synonyms: 3-(3-methyl-1,2,4-oxadiazol-5-yl)phenol

Database IDs

• CAS Number: 1082766-16-2
• MDL Number: MFCD11505289
• PubChem SID: 162218330
• PubChem CID: 29893097

CALCULATED PROPERTIES

• Acid pKa: 9.261479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0774534
• LogD (pH = 7.4): 2.0716202
• Log P: 2.0775287
• Molar Refractivity: 58.381 cm^3
• Polarizability: 18.090904 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true