1-[6-(4-chloranyl-3,5-dimethyl-phenoxy)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[6-(4-chloranyl-3,5-dimethyl-phenoxy)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(4-chloro-3,5-dimethyl-phenoxy)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(4-chloro-3,5-dimethyl-phenoxy)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C18H19ClN4O5 MolecularWeight: 406.82026

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1Cl)C)OC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1Cl)C)OC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O

InChI

InChI=1S/C18H19ClN4O5/c1-10-7-13(8-11(2)14(10)19)28-17-15(23(26)27)16(20-9-21-17)22-5-3-12(4-6-22)18(24)25/h7-9,12H,3-6H2,1-2H3,(H,24,25)