1-[5-(4-nitrophenyl)furan-2-yl]-2-pyridin-1-ium-1-yl-ethanone bromide hydrate

Systemtic Name: 1-[5-(4-nitrophenyl)furan-2-yl]-2-pyridin-1-ium-1-yl-ethanone bromide hydrate Openeye Name: 1-[5-(4-nitrophenyl)-2-furyl]-2-pyridin-1-ium-1-yl-ethanone bromide hydrate CAS Name: 1-[5-(4-nitrophenyl)-2-furanyl]-2-(1-pyridin-1-iumyl)ethanone bromide hydrate IUPAC Name: 1-[5-(4-nitrophenyl)furan-2-yl]-2-pyridin-1-ium-1-ylethanone bromide hydrate Traditional Name: 1-[5-(4-nitrophenyl)-2-furyl]-2-pyridin-1-ium-1-yl-ethanone bromide hydrate Formula: C17H15BrN2O5 MolecularWeight: 407.2154

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)CC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-].O.[Br-]

Isomeric SMILES

C1=CC=[N+](C=C1)CC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-].O.[Br-]

InChI

InChI=1S/C17H13N2O4.BrH.H2O/c20-15(12-18-10-2-1-3-11-18)17-9-8-16(23-17)13-4-6-14(7-5-13)19(21)22;;/h1-11H,12H2;1H;1H2/q+1;;/p-1