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

Systemtic Name: 3-nitro-4-[4-(phenylmethyl)piperazin-1-yl]benzoic acid Openeye Name: 4-(4-benzylpiperazin-1-yl)-3-nitro-benzoic acid CAS Name: 3-nitro-4-[4-(phenylmethyl)-1-piperazinyl]benzoic acid IUPAC Name: 4-(4-benzylpiperazin-1-yl)-3-nitrobenzoic acid Traditional Name: 4-(4-benzylpiperazino)-3-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)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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