ethyl 4-[(2R)-1-[(2-chloranyl-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(2R)-1-[(2-chloranyl-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(1R)-2-(2-chloro-5-nitro-anilino)-1-methyl-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(1R)-2-(2-chloro-5-nitro-anilino)-2-keto-1-methyl-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C16H22ClN4O5+ MolecularWeight: 385.82268

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C(C)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H](C)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C16H21ClN4O5/c1-3-26-16(23)20-8-6-19(7-9-20)11(2)15(22)18-14-10-12(21(24)25)4-5-13(14)17/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,22)/p+1/t11-/m1/s1