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

Systemtic Name: [2-[[(2S)-octan-2-yl]amino]-2-oxidanylidene-ethyl] 4-chloranyl-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-methylheptyl]amino]-2-oxo-ethyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [2-keto-2-[[(1S)-1-methylheptyl]amino]ethyl] ester Formula: C17H23ClN2O5 MolecularWeight: 370.82792

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23ClN2O5/c1-3-4-5-6-7-12(2)19-16(21)11-25-17(22)13-8-9-14(18)15(10-13)20(23)24/h8-10,12H,3-7,11H2,1-2H3,(H,19,21)/t12-/m0/s1