ethyl 2-[N-(2,2-dicyanoeth-1-en-1-yl)acetamido]acetate

• ChemBase ID: 76633
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: N(CC(=O)OCC)(C=C(C#N)C#N)C(=O)C
• Canonical SMILES: CCOC(=O)CN(C(=O)C)C=C(C#N)C#N
• InChI: InChI=1S/C10H11N3O3/c1-3-16-10(15)7-13(8(2)14)6-9(4-11)5-12/h6H,3,7H2,1-2H3
• InChIKey: UXTZMBKRLQBDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[N-(2,2-dicyanoeth-1-en-1-yl)acetamido]acetate
• IUPAC Traditional name: ethyl 2-[N-(2,2-dicyanoeth-1-en-1-yl)acetamido]acetate
• Synonyms: Ethyl [acetyl(2,2-dicyanovinyl)amino]acetate

Database IDs

• MDL Number: MFCD02647566
• PubChem SID: 162041537
• PubChem CID: 536178

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6349639
• LogD (pH = 7.4): -0.6349639
• Log P: -0.6349639
• Molar Refractivity: 54.9023 cm^3
• Polarizability: 20.684761 Å^3
• Polar Surface Area: 94.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant