1-cyclobutyl-5-oxopyrrolidine-3-carbonitrile

• ChemBase ID: 240389
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: N1(C(=O)CC(C#N)C1)C1CCC1
• Canonical SMILES: N#CC1CC(=O)N(C1)C1CCC1
• InChI: InChI=1S/C9H12N2O/c10-5-7-4-9(12)11(6-7)8-2-1-3-8/h7-8H,1-4,6H2
• InChIKey: PDWOWBJVRYJTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutyl-5-oxopyrrolidine-3-carbonitrile
• IUPAC Traditional name: 1-cyclobutyl-5-oxopyrrolidine-3-carbonitrile
• Synonyms: 1-cyclobutyl-5-oxopyrrolidine-3-carbonitrile

Database IDs

• MDL Number: MFCD19677396
• PubChem SID: 164296299
• PubChem CID: 64210574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.009199293
• LogD (pH = 7.4): -0.009199193
• Log P: -0.009199191
• Molar Refractivity: 44.032 cm^3
• Polarizability: 16.920837 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.609

Product Information

• Purity: 95%