3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 17 0 0 0 0 0 0 0999 V2000
2.0969 -1.2988 0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5288 -0.4814 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5027 0.3908 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7311 0.0085 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8835 -0.9658 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 1.4779 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7902 -0.1088 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8315 0.9776 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4950 -0.7951 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -1.9972 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4946 -0.8086 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 1.9498 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 1.9599 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 1.6117 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 1.3857 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9964 1.2944 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5125 1.8374 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7676 0.5958 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 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
N-(propan-2-ylideneamino)acetamide
4.2 InChI
InChI=1S/C5H10N2O/c1-4(2)6-7-5(3)8/h1-3H3,(H,7,8)
4.3 InChIKey
XLHDGJPPMZUJIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=NNC(=O)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)