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

• ChemBase ID: 239400
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: N1(C(=O)CC(C#N)C1)CC1CC1
• Canonical SMILES: N#CC1CN(C(=O)C1)CC1CC1
• InChI: InChI=1S/C9H12N2O/c10-4-8-3-9(12)11(6-8)5-7-1-2-7/h7-8H,1-3,5-6H2
• InChIKey: PZHRRRAURZGFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19677374
• PubChem SID: 164295310
• PubChem CID: 64209974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.13875525
• LogD (pH = 7.4): -0.13875513
• Log P: -0.13875511
• Molar Refractivity: 44.1618 cm^3
• Polarizability: 16.920837 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%