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Molecule
3,5-Dibromo-1-Methylpyridin-2(1H)-One
CAS: 14529-54-5 · C6H5Br2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14529-54-5
- Molecular Formula
- C6H5Br2NO
- Molecular Mass
- 266.92 g/mol
Identifiers
CAS Registry Number
14529-54-5
SMILES
Cn1cc(Br)cc(Br)c1=O
InChI Key
AOJAJTJZSBVNPU-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Br2NO/c1-9-3-4(7)2-5(8)6(9)10/h2-3H,1H3
Names and Synonyms
- 3,5-Dibromo-1-Methylpyridin-2(1H)-One Synonym
- 2(1H)-Pyridinone, 3,5-dibromo-1-methyl- Synonym
- 2(1H)-Pyridone, 3,5-dibromo-1-methyl- Synonym
- 3,5-Dibromo-1-methyl-2(1H)-pyridinone Synonym
- 3,5-Dibromo-1-methyl-2(1H)-pyridone Synonym
- 1-Methyl-3,5-dibromo-2-pyridone Synonym
- 3,5-Dibromo-1-methyl-1H-pyridin-2-one Synonym
- 3,5-Dibromo-1-methylpyridin-2(1H)-one Synonym
- 3,5-Dibromo-1-methylpyridin-2-one Synonym
- 3,5-Dibromo-1-methyl-1,2-dihydropyridin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.92 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C1C(Br)=CC(Br)=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Br2NO/c1-9-3-4(7)2-5(8)6(9)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AOJAJTJZSBVNPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | 3,5-Dibromo-1-methylpyridin-2(1H)-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 1.9103000000000003 | RDKit |
| 1.9103 | RDKit | |
| Molar Refractivity | 47.083000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 264.87378798000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 266.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5Br2NO.
