3-methyl-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 307166
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: n1c(onc1C)C1NCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCN1
• InChI: InChI=1S/C7H11N3O/c1-5-9-7(11-10-5)6-3-2-4-8-6/h6,8H,2-4H2,1H3
• InChIKey: HVPGJKMIHQOPDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915921-82-3
• MDL Number: MFCD08691539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9542326
• LogD (pH = 7.4): -0.200695
• Log P: 0.5458326
• Molar Refractivity: 41.1598 cm^3
• Polarizability: 15.394599 Å^3
• Polar Surface Area: 50.95 Å^2