3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
-1.1984 -2.0898 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9964 2.0177 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 0.5548 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8636 -0.1223 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5091 0.1902 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5635 0.9963 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 -0.8140 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2745 -1.2841 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 -1.7449 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 1.4989 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8398 0.7973 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 2.0784 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 -1.0971 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 -2.8062 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7624 2.4171 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9027 1.0771 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 1.7643 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8282 0.1936 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 -1.1273 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 11 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 9 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-methyl-4-oxopyridine-3-carboxamide
4.2 InChI
InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)
4.3 InChIKey
KTLRWTOPTKGYQY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=CC(=O)C(=C1)C(=O)N
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)