3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 1 0 0 0 0 0999 V2000
-1.1276 -0.6631 -0.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1912 -0.0233 0.5122 N 0 0 1 0 0 0 0 0 0 0 0 0
0.0781 -0.4503 -0.0500 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0565 0.5196 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 -1.6967 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6131 1.3449 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 0.9690 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 0.0176 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 1.3930 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0697 -2.4572 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 -1.5075 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 -2.1357 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9346 2.0535 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7062 1.6123 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6000 1.4920 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 1.4180 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7582 1.7184 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7520 0.1423 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-ethyl-2,3-dimethyloxaziridine
4.2 InChI
InChI=1S/C5H11NO/c1-4-5(2)6(3)7-5/h4H2,1-3H3
4.3 InChIKey
YHAFGGWLORHCMU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(N(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)