[(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl] 2-chloranyl-5-nitro-benzoate

Systemtic Name: [(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl] 2-chloranyl-5-nitro-benzoate Openeye Name: [(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] 2-chloro-5-nitro-benzoate CAS Name: 2-chloro-5-nitrobenzoic acid [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] ester IUPAC Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-chloro-5-nitrobenzoate Traditional Name: 2-chloro-5-nitro-benzoic acid [(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] ester Formula: C17H22ClNO4 MolecularWeight: 339.81388

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)C(C)C

Isomeric SMILES

C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)C(C)C

InChI

InChI=1S/C17H22ClNO4/c1-10(2)13-6-4-11(3)8-16(13)23-17(20)14-9-12(19(21)22)5-7-15(14)18/h5,7,9-11,13,16H,4,6,8H2,1-3H3/t11-,13+,16-/m0/s1