3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
-0.1474 1.3792 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 -2.0562 0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 1.4912 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 -0.5320 -0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 0.3423 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3199 -0.9221 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 0.4549 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9896 0.4544 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1032 0.8253 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 -1.4370 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3376 0.3760 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7313 -0.3322 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 1.4288 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 1.4286 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7501 -0.3322 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 0.3744 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7767 -1.1831 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 -2.4755 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6866 -1.2920 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 6 2 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,5,5-trimethyl-1,3-oxazolidine-2,4-dione
4.2 InChI
InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3
4.3 InChIKey
IRYJRGCIQBGHIV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=O)N(C(=O)O1)C)C
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)