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Molecule
5-Bromonicotinamide
CAS: 28733-43-9 · C6H5BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28733-43-9
- Molecular Formula
- C6H5BrN2O
- Molecular Mass
- 201.02 g/mol
Identifiers
CAS Registry Number
28733-43-9
SMILES
N=C(O)c1cncc(Br)c1
InChI Key
YOQRXZIMSKLRCY-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)
Names and Synonyms
- 5-Bromonicotinamide Systematic Name
- 3-Pyridinecarboxamide, 5-bromo- Synonym
- Nicotinamide, 5-bromo- Synonym
- 5-Bromo-3-pyridinecarboxamide Synonym
- 5-Bromonicotinamide 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)C=1C=NC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YOQRXZIMSKLRCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromonicotinamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.97 Ų | RDKit |
| LogP | 1.72747 | RDKit |
| 1.7275 | RDKit | |
| Molar Refractivity | 41.39450000000001 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.
