ethyl 2-cyanoethanecarboximidate

• ChemBase ID: 279013
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: N#CCC(=N)OCC
• Canonical SMILES: CCOC(=N)CC#N
• InChI: InChI=1S/C5H8N2O/c1-2-8-5(7)3-4-6/h7H,2-3H2,1H3
• InChIKey: CJTDBBPQNDKTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyanoethanecarboximidate
• IUPAC Traditional name: ethyl 2-cyanoethanecarboximidate
• Synonyms: ethyl 2-cyanoethanecarboximidate

Database IDs

• MDL Number: MFCD00664735
• PubChem SID: 164334923
• PubChem CID: 256188

CALCULATED PROPERTIES

• Acid pKa: 9.401974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18150365
• LogD (pH = 7.4): 0.19667043
• Log P: 0.20912845
• Molar Refractivity: 40.2257 cm^3
• Polarizability: 11.228565 Å^3
• Polar Surface Area: 56.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.236

Product Information

• Purity: 95%