ethyl (3E)-3-cyano-4-(dimethylamino)-2-oxobut-3-enoate

• ChemBase ID: 61751
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: C(=C\N(C)C)(/C(=O)C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)C(=O)/C(=C/N(C)C)/C#N
• InChI: InChI=1S/C9H12N2O3/c1-4-14-9(13)8(12)7(5-10)6-11(2)3/h6H,4H2,1-3H3/b7-6+
• InChIKey: NYQIQMRBHIKESF-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3E)-3-cyano-4-(dimethylamino)-2-oxobut-3-enoate
• IUPAC Traditional name: ethyl (3E)-3-cyano-4-(dimethylamino)-2-oxobut-3-enoate
• Synonyms: Ethyl 3-cyano-4-(dimethylamino)-2-oxobut-3-enoate

Database IDs

• MDL Number: MFCD00664335
• PubChem SID: 162027492
• PubChem CID: 5923235

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9580673
• LogD (pH = 7.4): 0.9580955
• Log P: 0.95809585
• Molar Refractivity: 50.9132 cm^3
• Polarizability: 18.9588 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%