3,5-dinitro-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoic acid

Systemtic Name: 3,5-dinitro-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoic acid Openeye Name: 4-(4-benzoylpiperazin-1-yl)-3,5-dinitro-benzoic acid CAS Name: 4-(4-benzoyl-1-piperazinyl)-3,5-dinitrobenzoic acid IUPAC Name: 4-(4-benzoylpiperazin-1-yl)-3,5-dinitrobenzoic acid Traditional Name: 4-(4-benzoylpiperazino)-3,5-dinitro-benzoic acid Formula: C18H16N4O7 MolecularWeight: 400.34224

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])C(=O)C3=CC=CC=C3

Isomeric SMILES

C1CN(CCN1C2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])C(=O)C3=CC=CC=C3

InChI

InChI=1S/C18H16N4O7/c23-17(12-4-2-1-3-5-12)20-8-6-19(7-9-20)16-14(21(26)27)10-13(18(24)25)11-15(16)22(28)29/h1-5,10-11H,6-9H2,(H,24,25)