2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienamide

• ChemBase ID: 82227
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: N#C/C(=C(/C=C/N(C)C)\C)/C(=O)N
• Canonical SMILES: CN(/C=C/C(=C(\C(=O)N)/C#N)/C)C
• InChI: InChI=1S/C9H13N3O/c1-7(4-5-12(2)3)8(6-10)9(11)13/h4-5H,1-3H3,(H2,11,13)
• InChIKey: BQVXCXDDOBSDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienamide
• IUPAC Traditional name: 2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienamide
• Synonyms: 2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienamide

Database IDs

• MDL Number: MFCD01570409
• PubChem SID: 162069346
• PubChem CID: 6382006

CALCULATED PROPERTIES

• Acid pKa: 10.376199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.84369
• LogD (pH = 7.4): -1.0729713
• Log P: -0.103524804
• Molar Refractivity: 52.4723 cm^3
• Polarizability: 19.01752 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true