3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
-3.0306 -0.3905 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 -0.8633 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 0.9581 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9999 1.4144 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 -0.0522 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4800 -1.3185 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 -1.4479 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 -0.2890 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2072 1.0442 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 0.1155 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7629 0.8292 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0912 -2.2170 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3682 -2.4283 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5459 2.0725 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 1.4151 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8286 0.5818 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 1.4124 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4446 2.2605 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0045 1.5605 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 10 2 0 0 0 0
3 8 2 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
9 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-methoxypyridine-3-carboxamide
4.2 InChI
InChI=1S/C7H8N2O2/c1-11-6-3-2-5(4-9-6)7(8)10/h2-4H,1H3,(H2,8,10)
4.3 InChIKey
KXDSMFBEVSJYRF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC=C(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)