2-cyano-N-(2-methoxyethyl)acetamide

• ChemBase ID: 229111
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: N#CCC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)CC#N
• InChI: InChI=1S/C6H10N2O2/c1-10-5-4-8-6(9)2-3-7/h2,4-5H2,1H3,(H,8,9)
• InChIKey: ADWODNNWVUWKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2-methoxyethyl)acetamide
• Synonyms: 2-Cyano-N-(2-methoxy-ethyl)-acetamide

Database IDs

• CAS Number: 15029-44-4
• MDL Number: MFCD02720424
• PubChem SID: 164285021
• PubChem CID: 1643855

CALCULATED PROPERTIES

• Acid pKa: 8.461243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90388054
• LogD (pH = 7.4): -0.9392219
• Log P: -0.90341043
• Molar Refractivity: 35.7295 cm^3
• Polarizability: 13.598604 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): -1.126

Product Information

• Purity: 95%