3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 1 0 0 0 0 0999 V2000
1.4835 -1.0941 -0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4402 0.3159 -0.4355 N 0 0 1 0 0 0 0 0 0 0 0 0
0.4928 -0.2658 0.4666 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9130 -0.6140 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8758 0.5533 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 0.9093 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2874 0.1953 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5578 -0.0213 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2556 -1.4845 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 -0.9055 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 1.4265 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8853 0.8449 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4312 0.9054 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0605 0.3924 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4739 1.9512 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3150 -0.0669 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6721 -0.6536 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9596 1.0446 -0.0664 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 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 7 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
2-methyl-3-propyloxaziridine
4.2 InChI
InChI=1S/C5H11NO/c1-3-4-5-6(2)7-5/h5H,3-4H2,1-2H3
4.3 InChIKey
QDNVKESMWBRZQC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1N(O1)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)