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Molecule
Furo[3,4-B]Pyridine-5,7-Dione
CAS: 699-98-9 · C7H3NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 699-98-9
- Molecular Formula
- C7H3NO3
- Molecular Mass
- 149.11 g/mol
Identifiers
CAS Registry Number
699-98-9
SMILES
O=C1OC(=O)c2ncccc21
InChI Key
MCQOWYALZVKMAR-UHFFFAOYSA-N
InChI
InChI=1S/C7H3NO3/c9-6-4-2-1-3-8-5(4)7(10)11-6/h1-3H
Names and Synonyms
- Furo[3,4-B]Pyridine-5,7-Dione Systematic Name
- Furo[3,4-b]pyridine-5,7-dione Synonym
- 2,3-Pyridinedicarboxylic anhydride Synonym
- Quinolinic anhydride Synonym
- 2,3-Pyridinedicarboxylic acid anhydride Synonym
- Quinolinic acid anhydride Synonym
- Pyridinic anhydride Synonym
- NSC 44309 Synonym
- 1,3-Dioxolo[4,5-b]pyridin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.11 g/mol | CAS Common Chemistry |
| 149.105 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=CC=CN=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3NO3/c9-6-4-2-1-3-8-5(4)7(10)11-6/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=MCQOWYALZVKMAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-134 °C | CAS Common Chemistry |
| Name | Furo[3,4-b]pyridine-5,7-dione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.260000000000005 Ų | RDKit |
| 56.26 Ų | RDKit | |
| 55.73 Ų | chempirical lib | |
| LogP | 0.3922000000000001 | RDKit |
| 0.3922 | RDKit | |
| Molar Refractivity | 33.983000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 149.011292956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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 = 149.11 g/mol. Edit any field — others recompute live.
