3-cyclopropyl-1,2,4-oxadiazol-5-ol

• ChemBase ID: 60383
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: n1c(noc1O)C1CC1
• Canonical SMILES: Oc1onc(n1)C1CC1
• InChI: InChI=1S/C5H6N2O2/c8-5-6-4(7-9-5)3-1-2-3/h3H,1-2H2,(H,6,7,8)
• InChIKey: QMGWSHRKLCKRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1,2,4-oxadiazol-5-ol
• IUPAC Traditional name: 3-cyclopropyl-1,2,4-oxadiazol-5-ol
• Synonyms: 3-Cyclopropyl-1,2,4-oxadiazol-5-ol

Database IDs

• MDL Number: MFCD18447671
• PubChem SID: 162026124
• PubChem CID: 52342508

CALCULATED PROPERTIES

• Acid pKa: 3.21526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4675476
• LogD (pH = 7.4): -0.68864554
• Log P: 1.4292012
• Molar Refractivity: 30.1519 cm^3
• Polarizability: 10.9114275 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false