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Molecule
3,5-Dibromo-2(1H)-Pyridinone
CAS: 13472-81-6 · C5H3Br2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13472-81-6
- Molecular Formula
- C5H3Br2NO
- Molecular Mass
- 252.89 g/mol
Identifiers
CAS Registry Number
13472-81-6
SMILES
Oc1ncc(Br)cc1Br
InChI Key
XIFRODWVHSZAMM-UHFFFAOYSA-N
InChI
InChI=1S/C5H3Br2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)
Names and Synonyms
- 3,5-Dibromo-2(1H)-Pyridinone Synonym
- 2(1H)-Pyridinone, 3,5-dibromo- Synonym
- 2(1H)-Pyridone, 3,5-dibromo- Synonym
- 3,5-Dibromo-2(1H)-pyridinone Synonym
- 3,5-Dibromo-2-pyridone Synonym
- 3,5-Dibromo-2-pyridinol Synonym
- 3,5-Dibromo-1H-pyridin-2-one Synonym
- 3,5-Dibromo-2-hydroxypyridine Synonym
- 3,5-Dibromo-1,2-dihydropyridin-2-one 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=C1NC=C(Br)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H3Br2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XIFRODWVHSZAMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207 °C | CAS Common Chemistry |
| Name | 3,5-Dibromo-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 2.3122 | RDKit |
| Molar Refractivity | 41.30180000000001 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
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 252.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3Br2NO.
