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1H-Pyrrole-2,5-dione, 1-hydroxy-
CAS: 4814-74-8 | C4H3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4814-74-8
Molecular Formula:
C4H3NO3
Molecular Weight:
113.072 g/mol
Names and Synonyms:
1H-Pyrrole-2,5-dione, 1-hydroxy-
N-Hydroxymaleimide
Maleimide, N-hydroxy-
1-Hydroxy-1H-pyrrole-2,5-dione
N-Hydroxymaleimide
1-Hydroxy-2,5-dihydro-1H-pyrrole-2,5-dione
1-Hydroxypyrrole-2,5-dione
Identifiers:
SMILES:
O=C1C=CC(=O)N1O
InChI:
InChI=1S/C4H3NO3/c6-3-1-2-4(7)5(3)8/h1-2,8H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.072 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.011292956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 57.61 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.6994000000000002 | RDKit |
| molecular_mass | 113.07 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=CC(=O)N1O None | Legacy Database |
| cas-inchi | InChI=1S/C4H3NO3/c6-3-1-2-4(7)5(3)8/h1-2,8H None | Legacy Database |
| cas-inchi-key | InChIKey=BUXKULRFRATXSI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 148-150 °C (decomp) None | Legacy Database |
| cas-name | N-Hydroxymaleimide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.779499999999995 | RDKit |
