3-nitro-2-piperazin-4-ium-1-yl-benzoate

Systemtic Name: 3-nitro-2-piperazin-4-ium-1-yl-benzoate Openeye Name: 3-nitro-2-piperazin-4-ium-1-yl-benzoate CAS Name: 3-nitro-2-(1-piperazin-4-iumyl)benzoate IUPAC Name: 3-nitro-2-piperazin-4-ium-1-ylbenzoate Traditional Name: 3-nitro-2-piperazin-4-ium-1-yl-benzoate Formula: C11H13N3O4 MolecularWeight: 251.23862

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH2+]1)C2=C(C=CC=C2[N+](=O)[O-])C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH2+]1)C2=C(C=CC=C2[N+](=O)[O-])C(=O)[O-]

InChI

InChI=1S/C11H13N3O4/c15-11(16)8-2-1-3-9(14(17)18)10(8)13-6-4-12-5-7-13/h1-3,12H,4-7H2,(H,15,16)