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N-Ethylmaleimide
CAS: 128-53-0 | C6H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
128-53-0
Molecular Formula:
C6H7NO2
Molecular Weight:
125.12699999999997 g/mol
Names and Synonyms:
N-Ethylmaleimide
1H-Pyrrole-2,5-dione, 1-ethyl-
Maleimide, N-ethyl-
1-Ethyl-1H-pyrrole-2,5-dione
N-Ethylmaleimide
NEM
Ethylmaleimide
Maleic acid N-ethylimide
NSC 7638
1-Ethyl-2,5-dihydro-1H-pyrrole-2,5-dione
Identifiers:
SMILES:
CCN1C(=O)C=CC1=O
InChI:
InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
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 | 125.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/N-Ethylmaleimide None | Legacy Database |
| cas-boiling-point | 128 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C=CC(=O)N1CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HDFGOPSGAURCEO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 45.5 °C None | Legacy Database |
| cas-name | N-Ethylmaleimide None | Legacy Database |
| wikipedia-name | N-Ethylmaleimide None | Legacy Database |
| LogP | -0.06869999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.12699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.38 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.53399999999999 | RDKit |
