(2Z)-2-cyano-3-(dimethylamino)prop-2-enamide

• ChemBase ID: 259616
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: C(=C\N(C)C)(\C(=O)N)/C#N
• Canonical SMILES: CN(/C=C(\C(=O)N)/C#N)C
• InChI: InChI=1S/C6H9N3O/c1-9(2)4-5(3-7)6(8)10/h4H,1-2H3,(H2,8,10)/b5-4-
• InChIKey: XNZBBRSOQRITIK-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-(dimethylamino)prop-2-enamide
• IUPAC Traditional name: (2Z)-2-cyano-3-(dimethylamino)prop-2-enamide
• Synonyms: (2Z)-2-cyano-3-(dimethylamino)prop-2-enamide

Database IDs

• MDL Number: MFCD00227495
• PubChem SID: 164315526
• PubChem CID: 39869128

CALCULATED PROPERTIES

• Acid pKa: 10.00909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87489086
• LogD (pH = 7.4): -0.8731618
• Log P: -0.87410176
• Molar Refractivity: 37.8717 cm^3
• Polarizability: 13.765285 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -0.89

Product Information

• Purity: 95%