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

Systemtic Name: 1-(4-methyl-3-nitro-phenyl)-2-pyridin-1-ium-1-yl-ethanone bromide hydrate Openeye Name: 1-(4-methyl-3-nitro-phenyl)-2-pyridin-1-ium-1-yl-ethanone bromide hydrate CAS Name: 1-(4-methyl-3-nitrophenyl)-2-(1-pyridin-1-iumyl)ethanone bromide hydrate IUPAC Name: 1-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone bromide hydrate Traditional Name: 1-(4-methyl-3-nitro-phenyl)-2-pyridin-1-ium-1-yl-ethanone bromide hydrate Formula: C14H15BrN2O4 MolecularWeight: 355.1839

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H13N2O3.BrH.H2O/c1-11-5-6-12(9-13(11)16(18)19)14(17)10-15-7-3-2-4-8-15;;/h2-9H,10H2,1H3;1H;1H2/q+1;;/p-1