2-(piperidin-1-ylmethyl)prop-2-enenitrile

• ChemBase ID: 81006
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: N#CC(=C)CN1CCCCC1
• Canonical SMILES: N#CC(=C)CN1CCCCC1
• InChI: InChI=1S/C9H14N2/c1-9(7-10)8-11-5-3-2-4-6-11/h1-6,8H2
• InChIKey: OPVQYFLTGBIQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-ylmethyl)prop-2-enenitrile
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)prop-2-enenitrile
• Synonyms: 2-(piperidinomethyl)acrylonitrile

Database IDs

• CAS Number: 27315-95-3
• MDL Number: MFCD00052023
• PubChem SID: 162068125
• PubChem CID: 2776846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15689526
• LogD (pH = 7.4): 1.3431206
• Log P: 1.4314548
• Molar Refractivity: 46.2713 cm^3
• Polarizability: 17.711855 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true