3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 0 0 0 0 0 0999 V2000
0.0002 1.9453 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1261 -0.1212 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 -0.1210 -0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 -1.5213 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7602 -1.5213 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7208 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 0.3093 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5070 0.3095 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2156 -2.0569 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1167 -1.9463 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 -2.0561 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1171 -1.9471 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 1.3995 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 -0.0403 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0161 -0.1245 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 1.3998 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 -0.0420 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0135 -0.1222 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,3-dimethylimidazolidin-2-one
4.2 InChI
InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3
4.3 InChIKey
CYSGHNMQYZDMIA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(C1=O)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)