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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 Mass:
148.12 g/mol
Names and Synonyms:
5H-Pyrrolo[3,4-B]Pyridine-5,7(6H)-Dione
5H-Pyrrolo[3,4-b]pyridine-5,7(6H)-dione
2,3-Pyridinedicarboximide
Quinolinimide
Pyrrolo[3,4-b]pyridine-5,7-dione
2,3-Pyridinecarboximide
NSC 405554
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.12 g/mol | CAS Common Chemistry |
| 148.12099999999995 g/mol | RDKit | |
| 148.027277368 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C2=CC=CN=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O2/c10-6-4-2-1-3-8-5(4)7(11)9-6/h1-3H,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZRKGTINFVOLLNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5H-Pyrrolo[3,4-b]pyridine-5,7(6H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.55 Ų | RDKit |
| LogP | 0.54 | RDKit |
| Molar Refractivity | 37.73330000000001 | RDKit |
