5-nitro-1,3-diazinane-2,4,6-trione; 1-pyridin-1-ium-1-yloctan-2-one

Systemtic Name: 5-nitro-1,3-diazinane-2,4,6-trione; 1-pyridin-1-ium-1-yloctan-2-one Openeye Name: 5-nitrohexahydropyrimidine-2,4,6-trione; 1-pyridin-1-ium-1-yloctan-2-one CAS Name: 5-nitro-1,3-diazinane-2,4,6-trione; 1-(1-pyridin-1-iumyl)-2-octanone IUPAC Name: 5-nitro-1,3-diazinane-2,4,6-trione; 1-pyridin-1-ium-1-yloctan-2-one Traditional Name: 5-nitrobarbituric acid; 1-pyridin-1-ium-1-yloctan-2-one Formula: C17H23N4O6+ MolecularWeight: 379.38772

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(=O)C[N+]1=CC=CC=C1.C1(C(=O)NC(=O)NC1=O)[N+](=O)[O-]

Isomeric SMILES

CCCCCCC(=O)C[N+]1=CC=CC=C1.C1(C(=O)NC(=O)NC1=O)[N+](=O)[O-]

InChI

InChI=1S/C13H20NO.C4H3N3O5/c1-2-3-4-6-9-13(15)12-14-10-7-5-8-11-14;8-2-1(7(11)12)3(9)6-4(10)5-2/h5,7-8,10-11H,2-4,6,9,12H2,1H3;1H,(H2,5,6,8,9,10)/q+1;