2-(piperidin-2-yl)acetonitrile

• ChemBase ID: 310070
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: N#CCC1NCCCC1
• Canonical SMILES: N#CCC1CCCCN1
• InChI: InChI=1S/C7H12N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-4,6H2
• InChIKey: NFZNSNZSCQCOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85561-54-2
• MDL Number: MFCD13176216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9493822
• LogD (pH = 7.4): -0.21611069
• Log P: 0.49019966
• Molar Refractivity: 36.2689 cm^3
• Polarizability: 14.26212 Å^3
• Polar Surface Area: 35.82 Å^2