3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 18 0 0 0 0 0 0 0999 V2000
3.8296 -0.1400 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 -1.7382 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 1.5260 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8819 1.3349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0682 -0.8778 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 0.4167 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9974 0.3156 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 -1.0255 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3066 -1.1087 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1194 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 1.2764 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0739 -2.7468 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2617 -1.5407 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7107 -2.1150 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1399 2.1752 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8869 1.1878 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5922 2.3083 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 11 2 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
11 15 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-chloro-1H-pyrrolo[3,2-b]pyridin-3-amine
4.2 InChI
InChI=1S/C7H6ClN3/c8-4-1-6-7(11-2-4)5(9)3-10-6/h1-3,10H,9H2
4.3 InChIKey
JYTOGRSXHXJAFO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C=NC2=C1NC=C2N)Cl
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)