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

• ChemBase ID: 307002
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: c1(nonc1C)C1NCCC1
• Canonical SMILES: Cc1nonc1C1CCCN1
• InChI: InChI=1S/C7H11N3O/c1-5-7(10-11-9-5)6-3-2-4-8-6/h6,8H,2-4H2,1H3
• InChIKey: DIYORNGAPDTTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936940-68-0
• MDL Number: MFCD09864281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9659846
• LogD (pH = 7.4): -1.3603824
• Log P: -0.048964262
• Molar Refractivity: 41.0322 cm^3
• Polarizability: 15.398616 Å^3
• Polar Surface Area: 50.95 Å^2