3-nitro-2-[4-(4-oxidanylbut-2-ynyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: 3-nitro-2-[4-(4-oxidanylbut-2-ynyl)piperazin-4-ium-1-yl]benzoate Openeye Name: 2-[4-(4-hydroxybut-2-ynyl)piperazin-4-ium-1-yl]-3-nitro-benzoate CAS Name: 2-[4-(4-hydroxybut-2-ynyl)-1-piperazin-4-iumyl]-3-nitrobenzoate IUPAC Name: 2-[4-(4-hydroxybut-2-ynyl)piperazin-4-ium-1-yl]-3-nitrobenzoate Traditional Name: 2-[4-(4-hydroxybut-2-ynyl)piperazin-4-ium-1-yl]-3-nitro-benzoate Formula: C15H17N3O5 MolecularWeight: 319.31258

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC#CCO)C2=C(C=CC=C2[N+](=O)[O-])C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC#CCO)C2=C(C=CC=C2[N+](=O)[O-])C(=O)[O-]

InChI

InChI=1S/C15H17N3O5/c19-11-2-1-6-16-7-9-17(10-8-16)14-12(15(20)21)4-3-5-13(14)18(22)23/h3-5,19H,6-11H2,(H,20,21)