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

Systemtic Name: 1-[6-(4-chloranyl-3-methyl-phenoxy)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(4-chloro-3-methyl-phenoxy)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-(4-chloro-3-methylphenoxy)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(4-chloro-3-methyl-phenoxy)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C17H17ClN4O5 MolecularWeight: 392.79368

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O)Cl

Isomeric SMILES

CC1=C(C=CC(=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O)Cl

InChI

InChI=1S/C17H17ClN4O5/c1-10-8-12(2-3-13(10)18)27-16-14(22(25)26)15(19-9-20-16)21-6-4-11(5-7-21)17(23)24/h2-3,8-9,11H,4-7H2,1H3,(H,23,24)