3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
0.2680 -2.6738 0.0662 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0743 3.0299 -0.1333 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4198 0.6530 0.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 -0.6516 -1.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1543 1.2904 -0.1947 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 -2.0311 0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8180 -0.9304 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3374 0.0320 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 -1.1004 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 0.3488 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4945 1.4164 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 -0.0408 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8511 0.6574 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4315 0.5065 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6828 -1.8844 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3074 -2.9683 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2074 1.2463 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2078 1.1204 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2332 -0.3634 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 4-amino-3,6-dichloropyridine-2-carboxylate
4.2 InChI
InChI=1S/C7H6Cl2N2O2/c1-13-7(12)6-5(9)3(10)2-4(8)11-6/h2H,1H3,(H2,10,11)
4.3 InChIKey
FRMBCYILCYTPHY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=C(C(=CC(=N1)Cl)N)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)