3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 0 0 0 0 0 0999 V2000
1.8920 -2.0269 -0.0004 O 0 5 0 0 0 0 0 0 0 0 0 0
2.7815 -0.0200 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9461 1.7488 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7821 -0.7776 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1.4060 2.0234 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 -0.4696 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4826 -0.2017 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 -1.0294 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2749 1.1682 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 0.9124 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1226 -1.3275 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 -2.1130 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 1.4091 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 -0.7846 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3416 -1.6701 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9829 -2.2013 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 1.7362 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 3.0170 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 4 2 0 0 0 0
3 9 1 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
M CHG 2 1 -1 4 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-methyl-3-nitropyridin-2-amine
4.2 InChI
InChI=1S/C6H7N3O2/c1-4-2-5(9(10)11)6(7)8-3-4/h2-3H,1H3,(H2,7,8)
4.3 InChIKey
ZJKGRSJMFDIRPX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(N=C1)N)[N+](=O)[O-]
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)