2-(piperidin-3-yl)acetonitrile

• ChemBase ID: 310013
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: N#CCC1CNCCC1
• Canonical SMILES: N#CCC1CCCNC1
• InChI: InChI=1S/C7H12N2/c8-4-3-7-2-1-5-9-6-7/h7,9H,1-3,5-6H2
• InChIKey: HZJOVDAZLMBPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(piperidin-3-yl)acetonitrile
• Synonyms: 3-piperidinylacetonitrile

Database IDs

• CAS Number: 5562-22-1
• MDL Number: MFCD09908277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.970018
• LogD (pH = 7.4): -1.8847595
• Log P: 0.20473625
• Molar Refractivity: 36.5527 cm^3
• Polarizability: 14.26212 Å^3
• Polar Surface Area: 35.82 Å^2