Back to Search
Molecule
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
Identifiers
CAS Registry Number
380380-60-9
SMILES
Brc1ccc(-c2nn[nH]n2)nc1
InChI Key
LBDJSOHAVRCQPD-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Bromo-2-(2H-Tetrazol-5-Yl)Pyridine Synonym
- Pyridine, 5-bromo-2-(2H-tetrazol-5-yl)- Synonym
- Pyridine, 5-bromo-2-(1H-tetrazol-5-yl)- Synonym
- 5-Bromo-2-(2H-tetrazol-5-yl)pyridine Synonym
- 2-(5-Tetrazolyl)-5-bromopyridine Synonym
- 5-Bromo-2-(tetrazol-5-yl)pyridine Synonym
- 2-(1,2,3,4-Tetrazol-5-yl)-5-bromopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.04 g/mol | CAS Common Chemistry |
| 226.037 g/mol | RDKit | |
| 227.045 g/mol | chempirical lib | |
| 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 |
| 61.11 Ų | chempirical lib | |
| LogP | 1.0241999999999998 | RDKit |
| 1.0242 | RDKit | |
| Molar Refractivity | 45.1087 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.965007228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 226.04 g/mol. Edit any field — others recompute live.
