[2-ethoxy-4-[2-[5-nitro-2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]ethenyl]phenyl] 3-nitrobenzoate

Systemtic Name: [2-ethoxy-4-[2-[5-nitro-2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]ethenyl]phenyl] 3-nitrobenzoate Openeye Name: [2-ethoxy-4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)vinyl]phenyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [2-ethoxy-4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] ester IUPAC Name: [2-ethoxy-4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [4-[2-(2,4-diketo-5-nitro-1H-pyrimidin-6-yl)vinyl]-2-ethoxy-phenyl] ester Formula: C21H16N4O9 MolecularWeight: 468.37314

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C=CC2=C(C(=O)NC(=O)N2)[N+](=O)[O-])OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=CC(=C1)C=CC2=C(C(=O)NC(=O)N2)[N+](=O)[O-])OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H16N4O9/c1-2-33-17-10-12(6-8-15-18(25(31)32)19(26)23-21(28)22-15)7-9-16(17)34-20(27)13-4-3-5-14(11-13)24(29)30/h3-11H,2H2,1H3,(H2,22,23,26,28)