2-cyano-N-pentylacetamide

• ChemBase ID: 252205
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N#CCC(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)CC#N
• InChI: InChI=1S/C8H14N2O/c1-2-3-4-7-10-8(11)5-6-9/h2-5,7H2,1H3,(H,10,11)
• InChIKey: ARUJMMLYEYWYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-pentylacetamide
• IUPAC Traditional name: 2-cyano-N-pentylacetamide
• Synonyms: 2-cyano-N-pentylacetamide

Database IDs

• CAS Number: 39488-46-5
• MDL Number: MFCD03386630
• PubChem SID: 164308115
• PubChem CID: 4462806

CALCULATED PROPERTIES

• Acid pKa: 8.493336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91159344
• LogD (pH = 7.4): 0.8784618
• Log P: 0.9120327
• Molar Refractivity: 43.1606 cm^3
• Polarizability: 16.523924 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.695

Product Information

• Purity: 95%