2-cyano-N-heptylacetamide

• ChemBase ID: 252203
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: N#CCC(=O)NCCCCCCC
• Canonical SMILES: CCCCCCCNC(=O)CC#N
• InChI: InChI=1S/C10H18N2O/c1-2-3-4-5-6-9-12-10(13)7-8-11/h2-7,9H2,1H3,(H,12,13)
• InChIKey: GSWGIMFYYVRCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52493-38-6
• MDL Number: MFCD01336409
• PubChem SID: 164308113
• PubChem CID: 4645528

CALCULATED PROPERTIES

• Acid pKa: 8.496723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8007338
• LogD (pH = 7.4): 1.76782
• Log P: 1.8011701
• Molar Refractivity: 52.3626 cm^3
• Polarizability: 20.19963 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%