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Molecule
5-Methoxy-2-Pyrazinecarboxylic Acid
CAS: 40155-42-8 · C6H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40155-42-8
- Molecular Formula
- C6H6N2O3
- Molecular Mass
- 154.13 g/mol
Identifiers
CAS Registry Number
40155-42-8
SMILES
COc1cnc(C(=O)O)cn1
InChI Key
YVGVOPNUEFTVQO-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c1-11-5-3-7-4(2-8-5)6(9)10/h2-3H,1H3,(H,9,10)
Names and Synonyms
- 5-Methoxy-2-Pyrazinecarboxylic Acid Synonym
- 2-Pyrazinecarboxylic acid, 5-methoxy- Synonym
- Pyrazinecarboxylic acid, 5-methoxy- Synonym
- 5-Methoxy-2-pyrazinecarboxylic acid Synonym
- 5-Methoxypyrazine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.13 g/mol | CAS Common Chemistry |
| 154.125 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1N=CC(=NC1)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c1-11-5-3-7-4(2-8-5)6(9)10/h2-3H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YVGVOPNUEFTVQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methoxy-2-pyrazinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.31 Ų | RDKit |
| 71.25 Ų | chempirical lib | |
| LogP | 0.18339999999999995 | RDKit |
| 0.1834 | RDKit | |
| Molar Refractivity | 35.543299999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 154.037842052 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 = 154.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O3.
