(3S)-1-[2-[(2-chloranyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: (3S)-1-[2-[(2-chloranyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: (3S)-1-[2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-3-piperidin-1-iumcarboxylate IUPAC Name: (3S)-1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-(2-chloro-4-nitro-anilino)-2-keto-ethyl]piperidin-1-ium-3-carboxylate Formula: C14H16ClN3O5 MolecularWeight: 341.74694

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)C(=O)[O-]

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)C(=O)[O-]

InChI

InChI=1S/C14H16ClN3O5/c15-11-6-10(18(22)23)3-4-12(11)16-13(19)8-17-5-1-2-9(7-17)14(20)21/h3-4,6,9H,1-2,5,7-8H2,(H,16,19)(H,20,21)/t9-/m0/s1