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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 Weight:
149.105 g/mol
Names and Synonyms:
Furo[3,4-B]Pyridine-5,7-Dione
1,3-Dioxolo[4,5-b]pyridin-2-one
NSC 44309
Pyridinic anhydride
Quinolinic acid anhydride
2,3-Pyridinedicarboxylic acid anhydride
Quinolinic anhydride
2,3-Pyridinedicarboxylic anhydride
Furo[3,4-b]pyridine-5,7-dione
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
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C1OC(=O)C2=CC=CN=C12 None | Legacy Database |
| cas-inchi | InChI=1S/C7H3NO3/c9-6-4-2-1-3-8-5(4)7(10)11-6/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=MCQOWYALZVKMAR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 133-134 °C None | Legacy Database |
| cas-name | Furo[3,4-b]pyridine-5,7-dione None | Legacy Database |
| LogP | 0.3922000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.105 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.011292956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 56.260000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.983000000000004 | RDKit |
