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Furo[3,4-B]Pyridine-5,7-Dione
CAS: 699-98-9 | C7H3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
699-98-9
Molecular Formula:
C7H3NO3
Molecular Mass:
149.11 g/mol
Names and Synonyms:
Furo[3,4-B]Pyridine-5,7-Dione
Furo[3,4-b]pyridine-5,7-dione
2,3-Pyridinedicarboxylic anhydride
Quinolinic anhydride
2,3-Pyridinedicarboxylic acid anhydride
Quinolinic acid anhydride
Pyridinic anhydride
NSC 44309
1,3-Dioxolo[4,5-b]pyridin-2-one
Identifiers:
SMILES:
O=C1OC(=O)c2ncccc21
InChI:
InChI=1S/C7H3NO3/c9-6-4-2-1-3-8-5(4)7(10)11-6/h1-3H
Key Properties
Melting Point
133-134 °C
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 | 149.11 g/mol | CAS Common Chemistry |
| 149.105 g/mol | RDKit | |
| 149.011292956 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 |
| LogP | 0.3922000000000001 | RDKit |
| Molar Refractivity | 33.983000000000004 | RDKit |
