1-(4-methoxy-3-nitro-phenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide hydrate

Systemtic Name: 1-(4-methoxy-3-nitro-phenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide hydrate Openeye Name: 1-(4-methoxy-3-nitro-phenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide hydrate CAS Name: 1-(4-methoxy-3-nitrophenyl)-2-(2-methyl-1-pyridin-1-iumyl)ethanone bromide hydrate IUPAC Name: 1-(4-methoxy-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide hydrate Traditional Name: 1-(4-methoxy-3-nitro-phenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide hydrate Formula: C15H17BrN2O5 MolecularWeight: 385.20988

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=[N+]1CC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-].O.[Br-]

Isomeric SMILES

CC1=CC=CC=[N+]1CC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-].O.[Br-]

InChI

InChI=1S/C15H15N2O4.BrH.H2O/c1-11-5-3-4-8-16(11)10-14(18)12-6-7-15(21-2)13(9-12)17(19)20;;/h3-9H,10H2,1-2H3;1H;1H2/q+1;;/p-1