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Molecule
2-Pyrazinecarboxylic Acid, 5-Chloro-6-Methyl-, Methyl Ester
CAS: 77168-85-5 · C7H7ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77168-85-5
- Molecular Formula
- C7H7ClN2O2
- Molecular Mass
- 186.60 g/mol
Identifiers
CAS Registry Number
77168-85-5
SMILES
COC(=O)c1cnc(Cl)c(C)n1
InChI Key
GGNGFNQPYMKDDR-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClN2O2/c1-4-6(8)9-3-5(10-4)7(11)12-2/h3H,1-2H3
Names and Synonyms
- 2-Pyrazinecarboxylic Acid, 5-Chloro-6-Methyl-, Methyl Ester Synonym
- 2-Pyrazinecarboxylic acid, 5-chloro-6-methyl-, methyl ester Synonym
- Pyrazinecarboxylic acid, 5-chloro-6-methyl-, methyl ester Synonym
- Methyl 5-chloro-6-methylpyrazine-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.60 g/mol | CAS Common Chemistry |
| 186.598 g/mol | RDKit | |
| 186.595 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1N=C(C(Cl)=NC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2O2/c1-4-6(8)9-3-5(10-4)7(11)12-2/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GGNGFNQPYMKDDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-43 °C | CAS Common Chemistry |
| Name | 2-Pyrazinecarboxylic acid, 5-chloro-6-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| 51.02 Ų | chempirical lib | |
| LogP | 1.22502 | RDKit |
| 1.225 | RDKit | |
| Molar Refractivity | 43.11850000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 186.019605144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 186.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClN2O2.
