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

Systemtic Name: [2-[[(2S)-butan-2-yl]amino]-2-oxidanylidene-ethyl] 4-chloranyl-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-methylpropyl]amino]-2-oxo-ethyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [2-keto-2-[[(1S)-1-methylpropyl]amino]ethyl] ester Formula: C13H15ClN2O5 MolecularWeight: 314.7216

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H15ClN2O5/c1-3-8(2)15-12(17)7-21-13(18)9-4-5-10(14)11(6-9)16(19)20/h4-6,8H,3,7H2,1-2H3,(H,15,17)/t8-/m0/s1