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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
Names and Synonyms:
2,5-Dihydro-2,5-Dioxo-1H-Pyrrole-1-Carboxamide
1H-Pyrrole-1-carboxamide, 2,5-dihydro-2,5-dioxo-
3-Pyrroline-1-carboxamide, 2,5-dioxo-
2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-carboxamide
N-Carbamoylmaleimide
N-Carbamylmaleimide
NSC 19626
NSC 524923
NSC 58034
NSC 67202
2,5-Dioxopyrrole-1-carboxamide
2,5-Dioxo-2,5-dihydro-1H-pyrrole-1-carboxamide
Identifiers:
SMILES:
N=C(O)N1C(=O)C=CC1=O
InChI:
InChI=1S/C5H4N2O3/c6-5(10)7-3(8)1-2-4(7)9/h1-2H,(H2,6,10)
Key Properties
Melting Point
157-158 °C
CAS Common Chemistry
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 | 140.10 g/mol | CAS Common Chemistry |
| 140.09799999999998 g/mol | RDKit | |
| 140.022191988 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 |
| LogP | -0.5958300000000001 | RDKit |
| Molar Refractivity | 31.348499999999998 | RDKit |
