(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienal

• ChemBase ID: 310598
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: [N+](=O)(c1ccc(/C=C/C=C/C=O)cc1)[O-]
• Canonical SMILES: O=C/C=C/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO3/c13-9-3-1-2-4-10-5-7-11(8-6-10)12(14)15/h1-9H/b3-1+,4-2+
• InChIKey: BKLWQDSDJBFRDF-ZPUQHVIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienal
• IUPAC Traditional name: (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienal
• Synonyms: (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienal

Database IDs

• CAS Number: 49678-09-3
• MDL Number: MFCD00011584

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.44467
• LogD (pH = 7.4): 2.44467
• Log P: 2.44467
• Molar Refractivity: 58.7736 cm^3
• Polarizability: 21.059023 Å^3
• Polar Surface Area: 60.21 Å^2