2-chloro-3-(1,2,4-oxadiazol-3-yl)pyridine

• ChemBase ID: 60386
• Molecular Formular: C7H4ClN3O
• Molecular Mass: 181.57916
• Monoisotopic Mass: 181.00428944
• SMILES: c1(c2c(nccc2)Cl)ncon1
• Canonical SMILES: Clc1ncccc1c1ncon1
• InChI: InChI=1S/C7H4ClN3O/c8-6-5(2-1-3-9-6)7-10-4-12-11-7/h1-4H
• InChIKey: LGBBGSVXHBJPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(1,2,4-oxadiazol-3-yl)pyridine
• IUPAC Traditional name: 2-chloro-3-(1,2,4-oxadiazol-3-yl)pyridine
• Synonyms: 2-Chloro-3-(1,2,4-oxadiazol-3-yl)pyridine

Database IDs

• MDL Number: MFCD18447664
• PubChem SID: 162026127
• PubChem CID: 52644160

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7429322
• LogD (pH = 7.4): 1.7429336
• Log P: 1.7429336
• Molar Refractivity: 55.7944 cm^3
• Polarizability: 16.832455 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false