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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 Weight:
140.09799999999998 g/mol
Names and Synonyms:
2,5-Dihydro-2,5-Dioxo-1H-Pyrrole-1-Carboxamide
2,5-Dioxo-2,5-dihydro-1H-pyrrole-1-carboxamide
2,5-Dioxopyrrole-1-carboxamide
NSC 67202
NSC 58034
NSC 524923
NSC 19626
N-Carbamylmaleimide
N-Carbamoylmaleimide
2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-carboxamide
3-Pyrroline-1-carboxamide, 2,5-dioxo-
1H-Pyrrole-1-carboxamide, 2,5-dihydro-2,5-dioxo-
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)N1C(=O)C=CC1=O None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N2O3/c6-5(10)7-3(8)1-2-4(7)9/h1-2H,(H2,6,10) None | Legacy Database |
| cas-inchi-key | InChIKey=BNPFHEFZJPVCCE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 157-158 °C None | Legacy Database |
| cas-name | 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-carboxamide None | Legacy Database |
| LogP | -0.5958300000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.09799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.022191988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 81.46000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.348499999999998 | RDKit |
