5-[[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]amino]-2-nitro-benzoate

Systemtic Name: 5-[[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]amino]-2-nitro-benzoate Openeye Name: 2-nitro-5-[[(3R)-quinuclidin-1-ium-3-yl]amino]benzoate CAS Name: 5-[[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]amino]-2-nitrobenzoate IUPAC Name: 5-[[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]amino]-2-nitrobenzoate Traditional Name: 2-nitro-5-[[(3R)-quinuclidin-1-ium-3-yl]amino]benzoate Formula: C14H17N3O4 MolecularWeight: 291.30248

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+]2CCC1C(C2)NC3=CC(=C(C=C3)[N+](=O)[O-])C(=O)[O-]

Isomeric SMILES

C1C[NH+]2CCC1[C@H](C2)NC3=CC(=C(C=C3)[N+](=O)[O-])C(=O)[O-]

InChI

InChI=1S/C14H17N3O4/c18-14(19)11-7-10(1-2-13(11)17(20)21)15-12-8-16-5-3-9(12)4-6-16/h1-2,7,9,12,15H,3-6,8H2,(H,18,19)/t12-/m0/s1