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5H-Pyrrolo[3,4-B]Pyridine-5,7(6H)-Dione
CAS: 4664-00-0 | C7H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4664-00-0
Molecular Formula:
C7H4N2O2
Molecular Weight:
148.12099999999995 g/mol
Names and Synonyms:
5H-Pyrrolo[3,4-B]Pyridine-5,7(6H)-Dione
NSC 405554
2,3-Pyridinecarboximide
Pyrrolo[3,4-b]pyridine-5,7-dione
Quinolinimide
2,3-Pyridinedicarboximide
5H-Pyrrolo[3,4-b]pyridine-5,7(6H)-dione
Identifiers:
SMILES:
O=C1N=C(O)c2cccnc21
InChI:
InChI=1S/C7H4N2O2/c10-6-4-2-1-3-8-5(4)7(11)9-6/h1-3H,(H,9,10,11)
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
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 62.55 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.54 | RDKit |
| molecular_mass | 148.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)C2=CC=CN=C12 None | Legacy Database |
| cas-inchi | InChI=1S/C7H4N2O2/c10-6-4-2-1-3-8-5(4)7(11)9-6/h1-3H,(H,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=ZRKGTINFVOLLNT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5H-Pyrrolo[3,4-b]pyridine-5,7(6H)-dione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.73330000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.12099999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.027277368 g/mol | RDKit |
