1,4-diazepan-4-ium-1-yl-(4-nitrophenyl)methanone

Systemtic Name: 1,4-diazepan-4-ium-1-yl-(4-nitrophenyl)methanone Openeye Name: 1,4-diazepan-4-ium-1-yl-(4-nitrophenyl)methanone CAS Name: 1,4-diazepan-4-ium-1-yl-(4-nitrophenyl)methanone IUPAC Name: 1,4-diazepan-4-ium-1-yl-(4-nitrophenyl)methanone Traditional Name: 1,4-diazepan-4-ium-1-yl-(4-nitrophenyl)methanone Formula: C12H16N3O3+ MolecularWeight: 250.27374

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH2+]CCN(C1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

C1C[NH2+]CCN(C1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H15N3O3/c16-12(14-8-1-6-13-7-9-14)10-2-4-11(5-3-10)15(17)18/h2-5,13H,1,6-9H2/p+1