1-[6-(4-chlorophenyl)sulfanyl-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[6-(4-chlorophenyl)sulfanyl-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(4-chlorophenyl)sulfanyl-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-[(4-chlorophenyl)thio]-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-[(4-chlorophenyl)thio]-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C16H15ClN4O4S MolecularWeight: 394.8327

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)SC3=CC=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)SC3=CC=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C16H15ClN4O4S/c17-11-1-3-12(4-2-11)26-15-13(21(24)25)14(18-9-19-15)20-7-5-10(6-8-20)16(22)23/h1-4,9-10H,5-8H2,(H,22,23)