2-cyano-N-propylacetamide

• ChemBase ID: 36796
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: CCCNC(=O)CC#N
• Canonical SMILES: CCCNC(=O)CC#N
• InChI: InChI=1S/C6H10N2O/c1-2-5-8-6(9)3-4-7/h2-3,5H2,1H3,(H,8,9)
• InChIKey: QXWFLDZVDBAJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-propylacetamide
• IUPAC Traditional name: 2-cyano-N-propylacetamide
• Synonyms: 2-Cyano-N-propylacetamide

Database IDs

• CAS Number: 52493-35-3
• MDL Number: MFCD02176952
• PubChem SID: 161000103
• PubChem CID: 4429965

CALCULATED PROPERTIES

• Acid pKa: 8.4847355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.022448305
• LogD (pH = 7.4): -0.011243228
• Log P: 0.0228954
• Molar Refractivity: 33.9586 cm^3
• Polarizability: 12.856862 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): -0.363

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%