methyl 3-nitro-4-piperazin-4-ium-1-yl-benzoate

Systemtic Name: methyl 3-nitro-4-piperazin-4-ium-1-yl-benzoate Openeye Name: methyl 3-nitro-4-piperazin-4-ium-1-yl-benzoate CAS Name: 3-nitro-4-(1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate Traditional Name: 3-nitro-4-piperazin-4-ium-1-yl-benzoic acid methyl ester Formula: C12H16N3O4+ MolecularWeight: 266.27314

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CC[NH2+]CC2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CC[NH2+]CC2)[N+](=O)[O-]

InChI

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