3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
22 23 0 0 0 0 0 0 0999 V2000
0.0009 0.9954 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4121 -0.9228 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4138 -0.9229 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2956 0.4241 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2858 0.4292 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3725 1.2959 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3744 1.2958 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6515 0.7502 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6533 0.7501 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8121 -0.6309 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8138 -0.6311 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6707 -1.4165 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 -1.4166 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0027 2.0101 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2431 2.3733 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2473 2.3739 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5216 1.3999 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 1.3998 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7994 -1.0783 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8011 -1.0784 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7416 -2.4992 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 -2.4993 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 4 1 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 13 2 0 0 0 0
4 6 2 0 0 0 0
5 7 2 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 2 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-pyridin-2-ylpyridin-2-amine
4.2 InChI
InChI=1S/C10H9N3/c1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h1-8H,(H,11,12,13)
4.3 InChIKey
HMMPCBAWTWYFLR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)NC2=CC=CC=N2
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)