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Molecule
2-Pyridinecarboxylic Acid, 5-Bromo-, Methyl Ester
CAS: 29682-15-3 · C7H6BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29682-15-3
- Molecular Formula
- C7H6BrNO2
- Molecular Mass
- 216.03 g/mol
Identifiers
CAS Registry Number
29682-15-3
SMILES
COC(=O)c1ccc(Br)cn1
InChI Key
JEURNBCYNWNADN-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3
Names and Synonyms
- 2-Pyridinecarboxylic Acid, 5-Bromo-, Methyl Ester Synonym
- 2-Pyridinecarboxylic acid, 5-bromo-, methyl ester Synonym
- Picolinic acid, 5-bromo-, methyl ester Synonym
- 5-Bromopyridine-2-carboxylic acid methyl ester Synonym
- Methyl 5-bromo-2-pyridinecarboxylate Synonym
- Methyl 5-bromopicolinate Synonym
- 5-Bromopicolinic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.03 g/mol | CAS Common Chemistry |
| 216.034 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=NC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JEURNBCYNWNADN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyridinecarboxylic acid, 5-bromo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.6306999999999998 | RDKit |
| 1.6307 | RDKit | |
| Molar Refractivity | 43.27650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 214.958190532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 216.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrNO2.
