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Molecule
5H-Pyrrolo[3,4-B]Pyridine-5,7(6H)-Dione
CAS: 4664-00-0 · C7H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4664-00-0
- Molecular Formula
- C7H4N2O2
- Molecular Mass
- 148.12 g/mol
Identifiers
CAS Registry Number
4664-00-0
SMILES
O=C1N=C(O)c2cccnc21
InChI Key
ZRKGTINFVOLLNT-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2/c10-6-4-2-1-3-8-5(4)7(11)9-6/h1-3H,(H,9,10,11)
Names and Synonyms
- 5H-Pyrrolo[3,4-B]Pyridine-5,7(6H)-Dione Systematic Name
- 5H-Pyrrolo[3,4-b]pyridine-5,7(6H)-dione Synonym
- 2,3-Pyridinedicarboximide Synonym
- Quinolinimide Synonym
- Pyrrolo[3,4-b]pyridine-5,7-dione Synonym
- 2,3-Pyridinecarboximide Synonym
- NSC 405554 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.12 g/mol | CAS Common Chemistry |
| 148.12099999999995 g/mol | RDKit | |
| 148.121 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 |
| 62.02 Ų | chempirical lib | |
| LogP | 0.54 | RDKit |
| Molar Refractivity | 37.73330000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 148.027277368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 148.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4N2O2.
