3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
23 23 0 0 0 0 0 0 0999 V2000
-4.8389 -0.7520 0.2906 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 1.7693 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6707 -0.4813 -0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 -0.4143 0.5503 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 -0.9755 -0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1173 -0.3596 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7970 -0.5183 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 0.6120 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 0.3177 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4463 1.3491 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7907 1.0187 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 -0.3076 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2138 -1.2582 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3533 0.6131 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4355 -1.1455 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5414 -1.4883 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4491 0.2558 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 -1.4068 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1332 2.3821 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5804 -1.1519 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6883 -0.5747 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5162 1.8037 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 -2.3102 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 8 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 9 2 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
13 23 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-(2-aminoethyl)-5-chloropyridine-2-carboxamide
4.2 InChI
InChI=1S/C8H10ClN3O/c9-6-1-2-7(12-5-6)8(13)11-4-3-10/h1-2,5H,3-4,10H2,(H,11,13)
4.3 InChIKey
JZXRLKWWVNUZRB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=NC=C1Cl)C(=O)NCCN
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)