2-cyano-3-(dimethylamino)-N-(propan-2-yl)prop-2-enamide

• ChemBase ID: 276440
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: C(=C\N(C)C)(/C(=O)NC(C)C)\C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)NC(C)C
• InChI: InChI=1S/C9H15N3O/c1-7(2)11-9(13)8(5-10)6-12(3)4/h6-7H,1-4H3,(H,11,13)
• InChIKey: UGAXIQPEPITUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(dimethylamino)-N-(propan-2-yl)prop-2-enamide
• IUPAC Traditional name: 2-cyano-3-(dimethylamino)-N-isopropylprop-2-enamide
• Synonyms: 2-cyano-3-(dimethylamino)-N-(propan-2-yl)prop-2-enamide

Database IDs

• MDL Number: MFCD00828761
• PubChem SID: 164332350
• PubChem CID: 2799781

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.12117778
• Log P: 0.1229573
• Molar Refractivity: 51.9358 cm^3
• Polarizability: 19.262537 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.736274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12215758

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.302

Product Information

• Purity: 95%