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Molecule
2,3-Pyrazinedicarboxamide
CAS: 6164-78-9 · C6H6N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6164-78-9
- Molecular Formula
- C6H6N4O2
- Molecular Mass
- 166.14 g/mol
Identifiers
CAS Registry Number
6164-78-9
SMILES
N=C(O)c1nccnc1C(=N)O
InChI Key
TZMYZOQDDVSLJU-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4O2/c7-5(11)3-4(6(8)12)10-2-1-9-3/h1-2H,(H2,7,11)(H2,8,12)
Names and Synonyms
- 2,3-Pyrazinedicarboxamide Synonym
- 2,3-Pyrazinedicarboxamide Synonym
- 2,3-Dicarboxamidopyrazine Synonym
- NSC 93820 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.14 g/mol | CAS Common Chemistry |
| 166.14000000000001 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=NC=CN=C1C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N4O2/c7-5(11)3-4(6(8)12)10-2-1-9-3/h1-2H,(H2,7,11)(H2,8,12) | CAS Common Chemistry |
| InChI Key | InChIKey=TZMYZOQDDVSLJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C (decomp) | CAS Common Chemistry |
| Name | 2,3-Pyrazinedicarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 113.94000000000001 Ų | RDKit |
| 113.94 Ų | RDKit | |
| LogP | 0.2433399999999999 | RDKit |
| 0.2433 | RDKit | |
| Molar Refractivity | 40.946999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.049075432 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 |
|---|
200 ppm
180
160
140
120
100
80
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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 = 166.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N4O2.
