4-[4-(4-formyl-2-nitrophenyl)piperazin-1-yl]-3-nitrobenzaldehyde

• ChemBase ID: 84720
• Molecular Formular: C18H16N4O6
• Molecular Mass: 384.34284
• Monoisotopic Mass: 384.10698425
• SMILES: [N+](=O)(c1cc(ccc1N1CCN(c2c(cc(cc2)C=O)[N+](=O)[O-])CC1)C=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])N1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C=O
• InChI: InChI=1S/C18H16N4O6/c23-11-13-1-3-15(17(9-13)21(25)26)19-5-7-20(8-6-19)16-4-2-14(12-24)10-18(16)22(27)28/h1-4,9-12H,5-8H2
• InChIKey: GIAVDRZRWYFPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-formyl-2-nitrophenyl)piperazin-1-yl]-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-[4-(4-formyl-2-nitrophenyl)piperazin-1-yl]-3-nitrobenzaldehyde
• Synonyms: 4-[4-(4-formyl-2-nitrophenyl)piperazino]-3-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD01313791
• PubChem SID: 162071836
• PubChem CID: 4347823

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.1245024
• LogD (pH = 7.4): 3.1245024
• Log P: 3.1245024
• Molar Refractivity: 104.8526 cm^3
• Polarizability: 36.489906 Å^3
• Polar Surface Area: 132.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true