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Molecule
2,5-Pyrazinedicarboxylic Acid
CAS: 122-05-4 · C6H4N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-05-4
- Molecular Formula
- C6H4N2O4
- Molecular Mass
- 168.11 g/mol
Identifiers
CAS Registry Number
122-05-4
SMILES
O=C(O)c1cnc(C(=O)O)cn1
InChI Key
GMIOYJQLNFNGPR-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O4/c9-5(10)3-1-7-4(2-8-3)6(11)12/h1-2H,(H,9,10)(H,11,12)
Names and Synonyms
- 2,5-Pyrazinedicarboxylic Acid Systematic Name
- 2,5-Pyrazinedicarboxylic acid Synonym
- NSC 80650 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.11 g/mol | CAS Common Chemistry |
| 168.108 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=C(N=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O4/c9-5(10)3-1-7-4(2-8-3)6(11)12/h1-2H,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GMIOYJQLNFNGPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 269 °C (decomp) | CAS Common Chemistry |
| Name | 2,5-Pyrazinedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.38 Ų | RDKit |
| 99.32 Ų | chempirical lib | |
| LogP | -0.12700000000000006 | RDKit |
| -0.127 | RDKit | |
| Molar Refractivity | 35.9506 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.017106608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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 = 168.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2O4.
