5-nitro-2-[4-(phenylmethyl)piperazin-1-yl]benzoic acid

Systemtic Name: 5-nitro-2-[4-(phenylmethyl)piperazin-1-yl]benzoic acid Openeye Name: 2-(4-benzylpiperazin-1-yl)-5-nitro-benzoic acid CAS Name: 5-nitro-2-[4-(phenylmethyl)-1-piperazinyl]benzoic acid IUPAC Name: 2-(4-benzylpiperazin-1-yl)-5-nitrobenzoic acid Traditional Name: 2-(4-benzylpiperazino)-5-nitro-benzoic acid Formula: C18H19N3O4 MolecularWeight: 341.36116

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2)C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2)C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C18H19N3O4/c22-18(23)16-12-15(21(24)25)6-7-17(16)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23)