2-chloro-7-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinoline

• ChemBase ID: 37076
• Molecular Formular: C13H10ClN3O
• Molecular Mass: 259.691
• Monoisotopic Mass: 259.05123964
• SMILES: c1c(cc2c(c1)cc(c(n2)Cl)c1noc(n1)C)C
• Canonical SMILES: Cc1onc(n1)c1cc2ccc(cc2nc1Cl)C
• InChI: InChI=1S/C13H10ClN3O/c1-7-3-4-9-6-10(12(14)16-11(9)5-7)13-15-8(2)18-17-13/h3-6H,1-2H3
• InChIKey: WEFKDLJOOQZXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinoline
• IUPAC Traditional name: 2-chloro-7-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinoline
• Synonyms: 2-Chloro-7-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinoline

Database IDs

• MDL Number: MFCD12028086
• PubChem SID: 161000383
• PubChem CID: 25220451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.868589
• LogD (pH = 7.4): 3.8685899
• Log P: 3.8685899
• Molar Refractivity: 81.3545 cm^3
• Polarizability: 27.801666 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