[2-[[(2S)-2-ethylhexyl]amino]-2-oxidanylidene-ethyl] 4-bromanyl-3-nitro-benzoate

Systemtic Name: [2-[[(2S)-2-ethylhexyl]amino]-2-oxidanylidene-ethyl] 4-bromanyl-3-nitro-benzoate Openeye Name: [2-[[(2S)-2-ethylhexyl]amino]-2-oxo-ethyl] 4-bromo-3-nitro-benzoate CAS Name: 4-bromo-3-nitrobenzoic acid [2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate Traditional Name: 4-bromo-3-nitro-benzoic acid [2-[[(2S)-2-ethylhexyl]amino]-2-keto-ethyl] ester Formula: C17H23BrN2O5 MolecularWeight: 415.27892

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CNC(=O)COC(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]

Isomeric SMILES

CCCC[C@H](CC)CNC(=O)COC(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]

InChI

InChI=1S/C17H23BrN2O5/c1-3-5-6-12(4-2)10-19-16(21)11-25-17(22)13-7-8-14(18)15(9-13)20(23)24/h7-9,12H,3-6,10-11H2,1-2H3,(H,19,21)/t12-/m0/s1