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

Systemtic Name: 5-nitro-1,3-diazinane-2,4,6-trione; 1-pyridin-1-ium-1-ylheptan-2-one Openeye Name: 5-nitrohexahydropyrimidine-2,4,6-trione; 1-pyridin-1-ium-1-ylheptan-2-one CAS Name: 5-nitro-1,3-diazinane-2,4,6-trione; 1-(1-pyridin-1-iumyl)-2-heptanone IUPAC Name: 5-nitro-1,3-diazinane-2,4,6-trione; 1-pyridin-1-ium-1-ylheptan-2-one Traditional Name: 5-nitrobarbituric acid; 1-pyridin-1-ium-1-ylheptan-2-one Formula: C16H21N4O6+ MolecularWeight: 365.36114

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H18NO.C4H3N3O5/c1-2-3-5-8-12(14)11-13-9-6-4-7-10-13;8-2-1(7(11)12)3(9)6-4(10)5-2/h4,6-7,9-10H,2-3,5,8,11H2,1H3;1H,(H2,5,6,8,9,10)/q+1;