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Molecule
Methyl 2-Bromo-6-Methyl-4-Pyridinecarboxylate
CAS: 884494-71-7 · C8H8BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 884494-71-7
- Molecular Formula
- C8H8BrNO2
- Molecular Mass
- 230.06 g/mol
Identifiers
CAS Registry Number
884494-71-7
SMILES
COC(=O)c1cc(C)nc(Br)c1
InChI Key
HTGDXQVCBISJRX-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrNO2/c1-5-3-6(8(11)12-2)4-7(9)10-5/h3-4H,1-2H3
Names and Synonyms
- Methyl 2-Bromo-6-Methyl-4-Pyridinecarboxylate Common Name
- 4-Pyridinecarboxylic acid, 2-bromo-6-methyl-, methyl ester Synonym
- Methyl 2-bromo-6-methyl-4-pyridinecarboxylate Synonym
- 2-Bromo-6-methylisonicotinic acid methyl ester Synonym
- Methyl 2-bromo-6-methylisonicotinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.06 g/mol | CAS Common Chemistry |
| 230.061 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(Br)N=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrNO2/c1-5-3-6(8(11)12-2)4-7(9)10-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HTGDXQVCBISJRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-bromo-6-methyl-4-pyridinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 1.9391200000000002 | RDKit |
| 1.9391 | RDKit | |
| Molar Refractivity | 48.013500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 228.973840596 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
100
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60
40
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.
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MW = 230.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BrNO2.
