6-(3-methyl-1,2,4-oxadiazol-5-yl)quinoxaline

• ChemBase ID: 116041
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: n1c(onc1C)c1cc2nccnc2cc1
• Canonical SMILES: Cc1noc(n1)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C11H8N4O/c1-7-14-11(16-15-7)8-2-3-9-10(6-8)13-5-4-12-9/h2-6H,1H3
• InChIKey: XXCFZAVDEOFSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methyl-1,2,4-oxadiazol-5-yl)quinoxaline
• IUPAC Traditional name: 6-(3-methyl-1,2,4-oxadiazol-5-yl)quinoxaline
• Synonyms: 6-(3-methyl-1,2,4-oxadiazol-5-yl)quinoxaline

Database IDs

• MDL Number: MFCD21091826
• PubChem SID: 162101055
• PubChem CID: 52903744

CALCULATED PROPERTIES

• Molar Refractivity: 67.7925 cm^3
• Polarizability: 23.207912 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6645045
• LogD (pH = 7.4): 1.6645406
• Log P: 1.6645411

PROPERTIES

Physical Property

• Partition Coefficient: 1.48453

Product Information

• Purity: 95+%