1-acetylpiperidine-3-carbonitrile

• ChemBase ID: 240387
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: N1(C(=O)C)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C8H12N2O/c1-7(11)10-4-2-3-8(5-9)6-10/h8H,2-4,6H2,1H3
• InChIKey: MPXRPMCOUTYVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpiperidine-3-carbonitrile
• IUPAC Traditional name: 1-acetylpiperidine-3-carbonitrile
• Synonyms: 1-acetylpiperidine-3-carbonitrile

Database IDs

• MDL Number: MFCD19347129
• PubChem SID: 164296297
• PubChem CID: 64443558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.29596987
• LogD (pH = 7.4): -0.29596925
• Log P: -0.29596922
• Molar Refractivity: 41.4665 cm^3
• Polarizability: 15.804878 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.616

Product Information

• Purity: 95%