2-cyano-N-cyclopropylacetamide

• ChemBase ID: 36800
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: C(C#N)C(=O)NC1CC1
• Canonical SMILES: N#CCC(=O)NC1CC1
• InChI: InChI=1S/C6H8N2O/c7-4-3-6(9)8-5-1-2-5/h5H,1-3H2,(H,8,9)
• InChIKey: RDHCFMIWCSJGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-cyclopropylacetamide
• IUPAC Traditional name: 2-cyano-N-cyclopropylacetamide
• Synonyms: 2-Cyano-N-cyclopropylacetamide; 2-Cyano-N-cyclopropyl-acetamide

Database IDs

• CAS Number: 15029-37-5
• MDL Number: MFCD02176352
• PubChem SID: 161000107
• PubChem CID: 2167884

CALCULATED PROPERTIES

• Acid pKa: 8.449705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3913522
• LogD (pH = 7.4): -0.427532
• Log P: -0.39087042
• Molar Refractivity: 31.8972 cm^3
• Polarizability: 12.14499 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 90°C
• Hydrophobicity(logP): -1.067

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%