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Molecule
2,5-Dihydro-2,5-Dioxo-1H-Pyrrole-1-Carboxamide
CAS: 3345-50-4 · C5H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3345-50-4
- Molecular Formula
- C5H4N2O3
- Molecular Mass
- 140.10 g/mol
Identifiers
CAS Registry Number
3345-50-4
SMILES
N=C(O)N1C(=O)C=CC1=O
InChI Key
BNPFHEFZJPVCCE-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O3/c6-5(10)7-3(8)1-2-4(7)9/h1-2H,(H2,6,10)
Names and Synonyms
- 2,5-Dihydro-2,5-Dioxo-1H-Pyrrole-1-Carboxamide Systematic Name
- 1H-Pyrrole-1-carboxamide, 2,5-dihydro-2,5-dioxo- Synonym
- 3-Pyrroline-1-carboxamide, 2,5-dioxo- Synonym
- 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-carboxamide Synonym
- N-Carbamoylmaleimide Synonym
- N-Carbamylmaleimide Synonym
- NSC 19626 Synonym
- NSC 524923 Synonym
- NSC 58034 Synonym
- NSC 67202 Synonym
- 2,5-Dioxopyrrole-1-carboxamide Synonym
- 2,5-Dioxo-2,5-dihydro-1H-pyrrole-1-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.10 g/mol | CAS Common Chemistry |
| 140.09799999999998 g/mol | RDKit | |
| 140.098 g/mol | RDKit | |
| Canonical SMILES | O=C(N)N1C(=O)C=CC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O3/c6-5(10)7-3(8)1-2-4(7)9/h1-2H,(H2,6,10) | CAS Common Chemistry |
| InChI Key | InChIKey=BNPFHEFZJPVCCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-158 °C | CAS Common Chemistry |
| Name | 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.46000000000001 Ų | RDKit |
| 81.46 Ų | RDKit | |
| LogP | -0.5958300000000001 | RDKit |
| -0.5958 | RDKit | |
| Molar Refractivity | 31.348499999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.022191988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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140
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| 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 = 140.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N2O3.
