2-(4-methylpiperazin-4-ium-1-yl)-5-nitro-benzoate

Systemtic Name: 2-(4-methylpiperazin-4-ium-1-yl)-5-nitro-benzoate Openeye Name: 2-(4-methylpiperazin-4-ium-1-yl)-5-nitro-benzoate CAS Name: 2-(4-methyl-1-piperazin-4-iumyl)-5-nitrobenzoate IUPAC Name: 2-(4-methylpiperazin-4-ium-1-yl)-5-nitrobenzoate Traditional Name: 2-(4-methylpiperazin-4-ium-1-yl)-5-nitro-benzoate Formula: C12H15N3O4 MolecularWeight: 265.2652

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)[O-]

InChI

InChI=1S/C12H15N3O4/c1-13-4-6-14(7-5-13)11-3-2-9(15(18)19)8-10(11)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)