The 4, 6(1H, 5H)-Pyrimidinedione, 2-methyl-5-nitro-, with the CAS registry number 680881-02-1, is also known as 2-Methyl-5-nitropyrimidine-4, 6(1H, 5H)-dione. This chemical's molecular formula is C₅H₅N₃O₄ and molecular weight is 171.1109. What's more, its systematic name is 2-Methyl-5-nitro-1H-pyrimidine-4, 6-dione.

Physical properties about 4, 6(1H, 5H)-Pyrimidinedione, 2-methyl-5-nitro- are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 3.335; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 7; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 104.35 Å²; (10)Index of Refraction: 1.71; (11)Molar Refractivity: 36.321 cm³; (12)Molar Volume: 92.975 cm³; (13)Polarizability: 14.399×10^-24 cm³; (14)Surface Tension: 83.91 dyne/cm; (15)Density: 1.84 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: CC1=NC(=O)C(C(=O)N1)[N+](=O)[O-]
(2) InChI: InChI=1/C5H5N3O4/c1-2-6-4(9)3(8(11)12)5(10)7-2/h3H,1H3,(H,6,7,9,10)
(3) InChIKey: ZZNISJSMHFZAJF-UHFFFAOYAO