3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 20 0 0 0 0 0 0 0999 V2000
4.9465 0.3261 0.0056 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 0.3040 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8656 0.9094 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8843 1.1416 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7547 -1.3523 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 -1.0361 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 -0.1026 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0779 -0.1689 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 -1.2656 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 -1.1440 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2935 1.0490 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 0.1190 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 1.2202 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 -2.2540 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6219 1.1636 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 0.4998 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 2.0274 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 -2.0418 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 2.2335 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 8 2 0 0 0 0
4 7 2 0 0 0 0
4 13 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
13 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-bromo-2-(2-methyltetrazol-5-yl)pyridine
4.2 InChI
InChI=1S/C7H6BrN5/c1-13-11-7(10-12-13)6-3-2-5(8)4-9-6/h2-4H,1H3
4.3 InChIKey
JANKGNBDRWYWSN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1N=C(N=N1)C2=NC=C(C=C2)Br
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)