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Molecule
Furo[3,4-B]Pyrazine-5,7-Dione
CAS: 4744-50-7 · C6H2N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4744-50-7
- Molecular Formula
- C6H2N2O3
- Molecular Mass
- 150.09 g/mol
Identifiers
CAS Registry Number
4744-50-7
SMILES
O=C1OC(=O)c2nccnc21
InChI Key
AWJWCTOOIBYHON-UHFFFAOYSA-N
InChI
InChI=1S/C6H2N2O3/c9-5-3-4(6(10)11-5)8-2-1-7-3/h1-2H
Names and Synonyms
- Furo[3,4-B]Pyrazine-5,7-Dione Synonym
- Furo[3,4-b]pyrazine-5,7-dione Synonym
- 2,3-Pyrazinedicarboxylic anhydride Synonym
- 2,3-Pyrazinedicarboxylic acid anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.09 g/mol | CAS Common Chemistry |
| 150.09299999999996 g/mol | RDKit | |
| 150.093 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=NC=CN=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2N2O3/c9-5-3-4(6(10)11-5)8-2-1-7-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=AWJWCTOOIBYHON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >170 °C (decomp) | CAS Common Chemistry |
| Name | Furo[3,4-b]pyrazine-5,7-dione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.15 Ų | RDKit |
| 68.09 Ų | chempirical lib | |
| LogP | -0.2128 | RDKit |
| Molar Refractivity | 31.778 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 150.006541924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 150.09 g/mol. Edit any field — others recompute live.
