5-chloro-5-(4-chlorophenyl)-2-(4-nitrophenyl)penta-2,4-dienenitrile

• ChemBase ID: 81890
• Molecular Formular: C17H10Cl2N2O2
• Molecular Mass: 345.1795
• Monoisotopic Mass: 344.01193293
• SMILES: [N+](=O)(c1ccc(cc1)/C(=C\C=C(\c1ccc(cc1)Cl)/Cl)/C#N)[O-]
• Canonical SMILES: N#C/C(=C/C=C(/c1ccc(cc1)Cl)\Cl)/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H10Cl2N2O2/c18-15-6-1-13(2-7-15)17(19)10-5-14(11-20)12-3-8-16(9-4-12)21(22)23/h1-10H
• InChIKey: RCOLNRJUUOXRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-5-(4-chlorophenyl)-2-(4-nitrophenyl)penta-2,4-dienenitrile
• IUPAC Traditional name: 5-chloro-5-(4-chlorophenyl)-2-(4-nitrophenyl)penta-2,4-dienenitrile
• Synonyms: 5-chloro-5-(4-chlorophenyl)-2-(4-nitrophenyl)penta-2,4-dienenitrile

Database IDs

• MDL Number: MFCD00219412
• PubChem SID: 162069009
• PubChem CID: 71299453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2540975
• LogD (pH = 7.4): 5.2540975
• Log P: 5.2540975
• Molar Refractivity: 93.6556 cm^3
• Polarizability: 34.197727 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false