1,4-diazepan-4-ium-1-yl-(3-nitrophenyl)methanone

Systemtic Name: 1,4-diazepan-4-ium-1-yl-(3-nitrophenyl)methanone Openeye Name: 1,4-diazepan-4-ium-1-yl-(3-nitrophenyl)methanone CAS Name: 1,4-diazepan-4-ium-1-yl-(3-nitrophenyl)methanone IUPAC Name: 1,4-diazepan-4-ium-1-yl-(3-nitrophenyl)methanone Traditional Name: 1,4-diazepan-4-ium-1-yl-(3-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(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C12H15N3O3/c16-12(14-7-2-5-13-6-8-14)10-3-1-4-11(9-10)15(17)18/h1,3-4,9,13H,2,5-8H2/p+1