[2-[[(2S)-heptan-2-yl]amino]-2-oxidanylidene-ethyl] 4-chloranyl-3-nitro-benzoate

Systemtic Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxidanylidene-ethyl] 4-chloranyl-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-methylhexyl]amino]-2-oxo-ethyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [2-keto-2-[[(1S)-1-methylhexyl]amino]ethyl] ester Formula: C16H21ClN2O5 MolecularWeight: 356.80134

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)NC(=O)COC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]

Isomeric SMILES

CCCCC[C@H](C)NC(=O)COC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]

InChI

InChI=1S/C16H21ClN2O5/c1-3-4-5-6-11(2)18-15(20)10-24-16(21)12-7-8-13(17)14(9-12)19(22)23/h7-9,11H,3-6,10H2,1-2H3,(H,18,20)/t11-/m0/s1