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2,5-Pyrazinedicarboxylic Acid
CAS: 122-05-4 | C6H4N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-05-4
Molecular Formula:
C6H4N2O4
Molecular Mass:
168.11 g/mol
Names and Synonyms:
2,5-Pyrazinedicarboxylic Acid
2,5-Pyrazinedicarboxylic acid
NSC 80650
Identifiers:
SMILES:
O=C(O)c1cnc(C(=O)O)cn1
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)
Key Properties
Melting Point
269 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.11 g/mol | CAS Common Chemistry |
| 168.108 g/mol | RDKit | |
| 168.017106608 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 |
| LogP | -0.12700000000000006 | RDKit |
| Molar Refractivity | 35.9506 | RDKit |
