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Molecule
6-Bromo-2-Pyridinecarboxamide
CAS: 25194-52-9 · C6H5BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25194-52-9
- Molecular Formula
- C6H5BrN2O
- Molecular Mass
- 201.02 g/mol
Identifiers
CAS Registry Number
25194-52-9
SMILES
NC(=O)c1cccc(Br)n1
InChI Key
HWRUOHMDYQEWOD-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrN2O/c7-5-3-1-2-4(9-5)6(8)10/h1-3H,(H2,8,10)
Names and Synonyms
- 6-Bromo-2-Pyridinecarboxamide Systematic Name
- 2-Pyridinecarboxamide, 6-bromo- Synonym
- Picolinamide, 6-bromo- Synonym
- 6-Bromo-2-pyridinecarboxamide Synonym
- 6-Bromopicolinamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.02 g/mol | CAS Common Chemistry |
| 201.02299999999997 g/mol | RDKit | |
| 201.023 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=NC(Br)=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrN2O/c7-5-3-1-2-4(9-5)6(8)10/h1-3H,(H2,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HWRUOHMDYQEWOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C | CAS Common Chemistry |
| Name | 6-Bromo-2-pyridinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.980000000000004 Ų | RDKit |
| 55.98 Ų | RDKit | |
| 55.45 Ų | chempirical lib | |
| LogP | 0.9430000000000001 | RDKit |
| 0.943 | RDKit | |
| Molar Refractivity | 40.4549 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.95852488 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
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MW = 201.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrN2O.
