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Molecule
Pyridine, 3,5-Dibromo-, 1-Oxide
CAS: 2402-99-5 · C5H3Br2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2402-99-5
- Molecular Formula
- C5H3Br2NO
- Molecular Mass
- 252.89 g/mol
Identifiers
CAS Registry Number
2402-99-5
SMILES
[O-][n+]1cc(Br)cc(Br)c1
InChI Key
QBUQQUOGXPOBAQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H3Br2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H
Names and Synonyms
- Pyridine, 3,5-Dibromo-, 1-Oxide Synonym
- Pyridine, 3,5-dibromo-, 1-oxide Synonym
- 3,5-Dibromopyridine 1-oxide Synonym
- 3,5-Dibromopyridine N-oxide Synonym
- 3,5-Dibromo-1-oxidopyridin-1-ium Synonym
- 3,5-Dibromopyridin-1-ium-1-olate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.89 g/mol | CAS Common Chemistry |
| 252.893 g/mol | RDKit | |
| Canonical SMILES | O=N=1C=C(Br)C=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3Br2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QBUQQUOGXPOBAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143.5-144.5 °C | CAS Common Chemistry |
| Name | Pyridine, 3,5-dibromo-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
| 26.94 Ų | RDKit | |
| LogP | 1.8450000000000002 | RDKit |
| 1.845 | RDKit | |
| 1.8 | chempirical lib | |
| Molar Refractivity | 40.80200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 250.858137916 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.
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MW = 252.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3Br2NO.
