(3S)-1-(4-bromanyl-2-nitro-phenyl)piperidine-3-carboxylic acid

Systemtic Name: (3S)-1-(4-bromanyl-2-nitro-phenyl)piperidine-3-carboxylic acid Openeye Name: (3S)-1-(4-bromo-2-nitro-phenyl)piperidine-3-carboxylic acid CAS Name: (3S)-1-(4-bromo-2-nitrophenyl)-3-piperidinecarboxylic acid IUPAC Name: (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylic acid Traditional Name: (3S)-1-(4-bromo-2-nitro-phenyl)nipecotic acid Formula: C12H13BrN2O4 MolecularWeight: 329.14662

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C2=C(C=C(C=C2)Br)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1C[C@@H](CN(C1)C2=C(C=C(C=C2)Br)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C12H13BrN2O4/c13-9-3-4-10(11(6-9)15(18)19)14-5-1-2-8(7-14)12(16)17/h3-4,6,8H,1-2,5,7H2,(H,16,17)/t8-/m0/s1