1-(cyclobutylmethyl)-5-oxopyrrolidine-3-carbonitrile

• ChemBase ID: 239105
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: N1(C(=O)CC(C#N)C1)CC1CCC1
• Canonical SMILES: N#CC1CC(=O)N(C1)CC1CCC1
• InChI: InChI=1S/C10H14N2O/c11-5-9-4-10(13)12(7-9)6-8-2-1-3-8/h8-9H,1-4,6-7H2
• InChIKey: CDRNDLBCZWIAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclobutylmethyl)-5-oxopyrrolidine-3-carbonitrile
• IUPAC Traditional name: 1-(cyclobutylmethyl)-5-oxopyrrolidine-3-carbonitrile
• Synonyms: 1-(cyclobutylmethyl)-5-oxopyrrolidine-3-carbonitrile

Database IDs

• MDL Number: MFCD19677383
• PubChem SID: 164295015
• PubChem CID: 64208114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3058134
• LogD (pH = 7.4): 0.30581355
• Log P: 0.30581355
• Molar Refractivity: 48.7628 cm^3
• Polarizability: 18.754944 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.318

Product Information

• Purity: 95%