[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-(2-methoxy-5-nitro-phenyl)methanone

Systemtic Name: [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-(2-methoxy-5-nitro-phenyl)methanone Openeye Name: [4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-(2-methoxy-5-nitro-phenyl)methanone CAS Name: [4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-(2-methoxy-5-nitrophenyl)methanone IUPAC Name: [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-(2-methoxy-5-nitrophenyl)methanone Traditional Name: [4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]-(2-methoxy-5-nitro-phenyl)methanone Formula: C21H24N3O5+ MolecularWeight: 398.43236

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C21H23N3O5/c1-28-20-5-3-17(24(26)27)13-18(20)21(25)23-9-7-22(8-10-23)14-15-2-4-19-16(12-15)6-11-29-19/h2-5,12-13H,6-11,14H2,1H3/p+1