3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
-2.0674 1.2235 0.4021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 -2.0158 -0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 0.2363 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1949 -2.3442 0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7555 0.8212 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0395 -0.8337 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4145 -0.4709 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 1.5469 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 1.8638 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 -0.0053 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 1.4816 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 -1.5033 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 2.3087 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 2.8956 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 0.5204 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5904 -1.0715 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 0.3695 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 2.3061 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 1.7809 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6725 0.5916 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 6 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 12 3 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-methoxy-1-methyl-2-oxopyridine-3-carbonitrile
4.2 InChI
InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3
4.3 InChIKey
PETSAYFQSGAEQY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=CC(=C(C1=O)C#N)OC
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)