1-[2-(furan-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium perchlorate

• ChemBase ID: 83301
• Molecular Formular: C15H11ClN2O8
• Molecular Mass: 382.70944
• Monoisotopic Mass: 382.020393
• SMILES: [N+](=O)(c1ccc(o1)/C(=C/c1ccco1)/[n+]1ccccc1)[O-].[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.[O-][N+](=O)c1ccc(o1)/C(=C/c1ccco1)/[n+]1ccccc1
• InChI: InChI=1S/C15H11N2O4.ClHO4/c18-17(19)15-7-6-14(21-15)13(11-12-5-4-10-20-12)16-8-2-1-3-9-16;2-1(3,4)5/h1-11H;(H,2,3,4,5)/q+1;/p-1
• InChIKey: FBKXYLRVMHEPIU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium perchlorate
• IUPAC Traditional name: 1-[2-(furan-2-yl)-1-(5-nitrofuran-2-yl)ethenyl]pyridin-1-ium perchlorate ion
• Synonyms: 1-[2-(2-furyl)-1-(5-nitro-2-furyl)vinyl]pyridinium perchlorate

Database IDs

• MDL Number: MFCD00662881
• PubChem SID: 162070420
• PubChem CID: 5709153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4902086
• LogD (pH = 7.4): -1.4902086
• Log P: -1.4902086
• Molar Refractivity: 76.5601 cm^3
• Polarizability: 28.080256 Å^3
• Polar Surface Area: 75.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true