2-(azepan-1-ium-1-ylmethyl)-4-nitro-phenolate

Systemtic Name: 2-(azepan-1-ium-1-ylmethyl)-4-nitro-phenolate Openeye Name: 2-(azepan-1-ium-1-ylmethyl)-4-nitro-phenolate CAS Name: 2-(1-azepan-1-iumylmethyl)-4-nitrophenolate IUPAC Name: 2-(azepan-1-ium-1-ylmethyl)-4-nitrophenolate Traditional Name: 2-(azepan-1-ium-1-ylmethyl)-4-nitro-phenolate Formula: C13H18N2O3 MolecularWeight: 250.29362

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=C(C=CC(=C2)[N+](=O)[O-])[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CC2=C(C=CC(=C2)[N+](=O)[O-])[O-]

InChI

InChI=1S/C13H18N2O3/c16-13-6-5-12(15(17)18)9-11(13)10-14-7-3-1-2-4-8-14/h5-6,9,16H,1-4,7-8,10H2