3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 20 0 0 0 0 0 0 0999 V2000
2.8813 -0.1521 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5110 -0.5942 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 -1.7630 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6732 0.6743 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1417 -0.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 0.8633 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 1.5190 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5288 -0.2705 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9309 0.7106 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9270 -1.5217 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 1.1704 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0904 1.8800 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8244 2.6004 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1179 -1.4022 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9853 0.9482 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 -2.4201 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1436 1.7156 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1449 1.7158 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5115 1.0757 0.0015 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 5 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 5 2 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
6 8 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 10 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-methoxy-1H-pyrrolo[2,3-b]pyridine
4.2 InChI
InChI=1S/C8H8N2O/c1-11-7-4-6-2-3-9-8(6)10-5-7/h2-5H,1H3,(H,9,10)
4.3 InChIKey
AFUFCCUQHGSNAN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CN=C2C(=C1)C=CN2
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)