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Molecule
5-Bromo-3-Methyl-2(1H)-Pyridinone
CAS: 89488-30-2 · C6H6BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89488-30-2
- Molecular Formula
- C6H6BrNO
- Molecular Mass
- 188.02 g/mol
Identifiers
CAS Registry Number
89488-30-2
SMILES
Cc1cc(Br)cnc1O
InChI Key
HXPMRPRBABWPKL-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BrNO/c1-4-2-5(7)3-8-6(4)9/h2-3H,1H3,(H,8,9)
Names and Synonyms
- 5-Bromo-3-Methyl-2(1H)-Pyridinone Synonym
- 2(1H)-Pyridinone, 5-bromo-3-methyl- Synonym
- 2(1H)-Pyridone, 5-bromo-3-methyl- Synonym
- 5-Bromo-3-methyl-2(1H)-pyridinone Synonym
- 5-Bromo-2-hydroxy-3-methylpyridine Synonym
- NSC 142314 Synonym
- 5-Bromo-3-methylpyridin-2-ol Synonym
- 5-Bromo-3-methyl-2-hydroxypyridine Synonym
- 5-Bromo-3-methylpyridin-2(1H)-one Synonym
- 5-Bromo-3-methyl-1H-pyridin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.02 g/mol | CAS Common Chemistry |
| 188.02400000000003 g/mol | RDKit | |
| 188.024 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(Br)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BrNO/c1-4-2-5(7)3-8-6(4)9/h2-3H,1H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=HXPMRPRBABWPKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | 5-Bromo-3-methyl-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 | 1.85812 | RDKit |
| 1.8581 | RDKit | |
| Molar Refractivity | 38.33880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 186.963275912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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.
External Resources
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MW = 188.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6BrNO.
