1-(piperidin-1-yl)cyclopentane-1-carbonitrile

• ChemBase ID: 33629
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: N1(C2(C#N)CCCC2)CCCCC1
• Canonical SMILES: N#CC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C11H18N2/c12-10-11(6-2-3-7-11)13-8-4-1-5-9-13/h1-9H2
• InChIKey: WIHSUXKKKPZENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-1-yl)cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-(piperidin-1-yl)cyclopentane-1-carbonitrile
• Synonyms: 1-Piperidin-1-ylcyclopentanecarbonitrile

Database IDs

• CAS Number: 22912-32-9
• MDL Number: MFCD00118824
• PubChem SID: 160996936
• PubChem CID: 21678970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81622887
• LogD (pH = 7.4): 2.0566964
• Log P: 2.1593168
• Molar Refractivity: 53.647 cm^3
• Polarizability: 20.904577 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false