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

• ChemBase ID: 238636
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: c1(nnc(o1)C)C1NCCC1
• Canonical SMILES: Cc1nnc(o1)C1CCCN1
• InChI: InChI=1S/C7H11N3O/c1-5-9-10-7(11-5)6-3-2-4-8-6/h6,8H,2-4H2,1H3
• InChIKey: BLXQYIORYQVKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09750314
• PubChem SID: 164294546
• PubChem CID: 22308661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1876817
• LogD (pH = 7.4): -1.4536334
• Log P: -0.67298067
• Molar Refractivity: 41.2856 cm^3
• Polarizability: 15.394984 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.345

Product Information

• Purity: 95%