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Molecule
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 Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
128-53-0
SMILES
CCN1C(=O)C=CC1=O
InChI Key
HDFGOPSGAURCEO-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
Names and Synonyms
- N-Ethylmaleimide Synonym
- 1H-Pyrrole-2,5-dione, 1-ethyl- Synonym
- Maleimide, N-ethyl- Synonym
- 1-Ethyl-1H-pyrrole-2,5-dione Synonym
- N-Ethylmaleimide Synonym
- NEM Synonym
- Ethylmaleimide Synonym
- Maleic acid N-ethylimide Synonym
- NSC 7638 Synonym
- 1-Ethyl-2,5-dihydro-1H-pyrrole-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.12699999999997 g/mol | RDKit | |
| 125.127 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Ethylmaleimide | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC(=O)N1CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDFGOPSGAURCEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.5 °C | CAS Common Chemistry |
| Name | N-Ethylmaleimide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | -0.06869999999999998 | RDKit |
| -0.0687 | RDKit | |
| Molar Refractivity | 31.53399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 125.047678464 g/mol | RDKit |
| Boiling Point | 128 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO2.
