ethyl 1-[6-(benzotriazol-1-yl)-5-nitro-pyrimidin-4-yl]piperidine-3-carboxylate

Systemtic Name: ethyl 1-[6-(benzotriazol-1-yl)-5-nitro-pyrimidin-4-yl]piperidine-3-carboxylate Openeye Name: ethyl 1-[6-(benzotriazol-1-yl)-5-nitro-pyrimidin-4-yl]piperidine-3-carboxylate CAS Name: 1-[6-(1-benzotriazolyl)-5-nitro-4-pyrimidinyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate Traditional Name: 1-[6-(benzotriazol-1-yl)-5-nitro-pyrimidin-4-yl]nipecotic acid ethyl ester Formula: C18H19N7O4 MolecularWeight: 397.38796

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C2=NC=NC(=C2[N+](=O)[O-])N3C4=CC=CC=C4N=N3

Isomeric SMILES

CCOC(=O)C1CCCN(C1)C2=NC=NC(=C2[N+](=O)[O-])N3C4=CC=CC=C4N=N3

InChI

InChI=1S/C18H19N7O4/c1-2-29-18(26)12-6-5-9-23(10-12)16-15(25(27)28)17(20-11-19-16)24-14-8-4-3-7-13(14)21-22-24/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3