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5-Bromo-2-(2H-Tetrazol-5-Yl)Pyridine
CAS: 380380-60-9 | C6H4BrN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
380380-60-9
Molecular Formula:
C6H4BrN5
Molecular Mass:
226.04 g/mol
Names and Synonyms:
5-Bromo-2-(2H-Tetrazol-5-Yl)Pyridine
Pyridine, 5-bromo-2-(2H-tetrazol-5-yl)-
Pyridine, 5-bromo-2-(1H-tetrazol-5-yl)-
5-Bromo-2-(2H-tetrazol-5-yl)pyridine
2-(5-Tetrazolyl)-5-bromopyridine
5-Bromo-2-(tetrazol-5-yl)pyridine
2-(1,2,3,4-Tetrazol-5-yl)-5-bromopyridine
Identifiers:
SMILES:
Brc1ccc(-c2nn[nH]n2)nc1
InChI:
InChI=1S/C6H4BrN5/c7-4-1-2-5(8-3-4)6-9-11-12-10-6/h1-3H,(H,9,10,11,12)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.04 g/mol | CAS Common Chemistry |
| 226.037 g/mol | RDKit | |
| 224.965007228 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=NC(=CC1)C2=NN=NN2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrN5/c7-4-1-2-5(8-3-4)6-9-11-12-10-6/h1-3H,(H,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LBDJSOHAVRCQPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-(2H-tetrazol-5-yl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.35 Ų | RDKit |
| LogP | 1.0241999999999998 | RDKit |
| Molar Refractivity | 45.1087 | RDKit |
