(2E)-N-acetyl-2-cyano-3-(dimethylamino)prop-2-enamide

• ChemBase ID: 41585
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: C(=C\N(C)C)(/C(=O)NC(=O)C)\C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)NC(=O)C
• InChI: InChI=1S/C8H11N3O2/c1-6(12)10-8(13)7(4-9)5-11(2)3/h5H,1-3H3,(H,10,12,13)/b7-5+
• InChIKey: ZBBXVJAXQIFLMJ-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-acetyl-2-cyano-3-(dimethylamino)prop-2-enamide
• IUPAC Traditional name: (2E)-N-acetyl-2-cyano-3-(dimethylamino)prop-2-enamide
• Synonyms: N-Acetyl-2-cyano-3-(dimethylamino)acrylamide

Database IDs

• MDL Number: MFCD01315455
• PubChem SID: 162046348
• PubChem CID: 2764012

CALCULATED PROPERTIES

• Acid pKa: 7.8438573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88814884
• LogD (pH = 7.4): -1.0172223
• Log P: -0.88549346
• Molar Refractivity: 47.4376 cm^3
• Polarizability: 17.551441 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%