(2E)-2-cyano-3-ethoxybut-2-enamide

• ChemBase ID: 250269
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: C(=C(\OCC)/C)(/C(=O)N)\C#N
• Canonical SMILES: C/C(=C(\C(=O)N)/C#N)/OCC
• InChI: InChI=1S/C7H10N2O2/c1-3-11-5(2)6(4-8)7(9)10/h3H2,1-2H3,(H2,9,10)/b6-5+
• InChIKey: AYUDHSQMQHXPLX-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-ethoxybut-2-enamide
• IUPAC Traditional name: (2E)-2-cyano-3-ethoxybut-2-enamide
• Synonyms: (2E)-2-cyano-3-ethoxybut-2-enamide

Database IDs

• MDL Number: MFCD05665959
• PubChem SID: 164306179
• PubChem CID: 2783444

CALCULATED PROPERTIES

• Acid pKa: 9.837512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5105568
• LogD (pH = 7.4): -0.5091664
• Log P: -0.51057446
• Molar Refractivity: 41.4638 cm^3
• Polarizability: 15.172122 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): -0.47

Product Information

• Purity: 95%