5-chloro-2-cyano-5-phenylpenta-2,4-dienamide

• ChemBase ID: 81889
• Molecular Formular: C12H9ClN2O
• Molecular Mass: 232.66566
• Monoisotopic Mass: 232.0403406
• SMILES: N#C/C(=C\C=C(\c1ccccc1)/Cl)/C(=O)N
• Canonical SMILES: N#C/C(=C\C=C(\c1ccccc1)/Cl)/C(=O)N
• InChI: InChI=1S/C12H9ClN2O/c13-11(9-4-2-1-3-5-9)7-6-10(8-14)12(15)16/h1-7H,(H2,15,16)
• InChIKey: IOGXULNIJZFAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-cyano-5-phenylpenta-2,4-dienamide
• IUPAC Traditional name: 5-chloro-2-cyano-5-phenylpenta-2,4-dienamide
• Synonyms: 5-chloro-2-cyano-5-phenylpenta-2,4-dienamide

Database IDs

• MDL Number: MFCD00219409
• PubChem SID: 162069008
• PubChem CID: 736639

CALCULATED PROPERTIES

• Acid pKa: 9.353778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.822334
• LogD (pH = 7.4): 1.8265239
• Log P: 1.822281
• Molar Refractivity: 64.9705 cm^3
• Polarizability: 23.846333 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true