1-cyclopropyl-5-oxopyrrolidine-3-carbonitrile

• ChemBase ID: 238145
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: N1(C(=O)CC(C#N)C1)C1CC1
• Canonical SMILES: N#CC1CN(C(=O)C1)C1CC1
• InChI: InChI=1S/C8H10N2O/c9-4-6-3-8(11)10(5-6)7-1-2-7/h6-7H,1-3,5H2
• InChIKey: MURAFRHEUDDTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10004075
• PubChem SID: 164294055
• PubChem CID: 24275579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4537679
• LogD (pH = 7.4): -0.45376787
• Log P: -0.45376787
• Molar Refractivity: 39.431 cm^3
• Polarizability: 15.089319 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.28

Product Information

• Purity: 95%