2-(3-bromanylpyridin-1-ium-1-yl)-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate

Systemtic Name: 2-(3-bromanylpyridin-1-ium-1-yl)-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate Openeye Name: 2-(3-bromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate CAS Name: 2-(3-bromo-1-pyridin-1-iumyl)-1-(4-methyl-3-nitrophenyl)ethanone bromide hydrate IUPAC Name: 2-(3-bromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone bromide hydrate Traditional Name: 2-(3-bromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate Formula: C14H14Br2N2O4 MolecularWeight: 434.07996

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C[N+]2=CC=CC(=C2)Br)[N+](=O)[O-].O.[Br-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C[N+]2=CC=CC(=C2)Br)[N+](=O)[O-].O.[Br-]

InChI

InChI=1S/C14H12BrN2O3.BrH.H2O/c1-10-4-5-11(7-13(10)17(19)20)14(18)9-16-6-2-3-12(15)8-16;;/h2-8H,9H2,1H3;1H;1H2/q+1;;/p-1