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

Systemtic Name: 5-(4-ethylpiperazin-4-ium-1-yl)-2-nitro-benzoate Openeye Name: 5-(4-ethylpiperazin-4-ium-1-yl)-2-nitro-benzoate CAS Name: 5-(4-ethyl-1-piperazin-4-iumyl)-2-nitrobenzoate IUPAC Name: 5-(4-ethylpiperazin-4-ium-1-yl)-2-nitrobenzoate Traditional Name: 5-(4-ethylpiperazin-4-ium-1-yl)-2-nitro-benzoate Formula: C13H17N3O4 MolecularWeight: 279.29178

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H17N3O4/c1-2-14-5-7-15(8-6-14)10-3-4-12(16(19)20)11(9-10)13(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18)