piperidine-3-carbonitrile

• ChemBase ID: 287899
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: C(#N)C1CCCNC1
• Canonical SMILES: N#CC1CCCNC1
• InChI: InChI=1S/C6H10N2/c7-4-6-2-1-3-8-5-6/h6,8H,1-3,5H2
• InChIKey: ZGNXATVKGIJQGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-3-carbonitrile
• IUPAC Traditional name: piperidine-3-carbonitrile
• Synonyms: Piperidine-3-carbonitrile; 3-CYANOPIPERIDINE

Database IDs

• CAS Number: 7492-88-8
• MDL Number: MFCD01321091
• PubChem SID: 180673430
• PubChem CID: 420926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2634504
• LogD (pH = 7.4): -0.5369001
• Log P: 0.0940885
• Molar Refractivity: 31.9006 cm^3
• Polarizability: 12.41968 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%