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Molecule
Maleimide
CAS: 541-59-3 · C4H3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 541-59-3
- Molecular Formula
- C4H3NO2
- Molecular Mass
- 97.07 g/mol
Identifiers
CAS Registry Number
541-59-3
SMILES
O=C1C=CC(O)=N1
InChI Key
PEEHTFAAVSWFBL-UHFFFAOYSA-N
InChI
InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)
Names and Synonyms
- Maleimide Common Name
- 1H-Pyrrole-2,5-dione Synonym
- Maleimide Synonym
- Pyrrole-2,5-dione Synonym
- 3-Pyrroline-2,5-dione Synonym
- Maleic imide Synonym
- NSC 13684 Synonym
- 2,5-Dioxo-2,5-dihydropyrrole Synonym
- 2,5-Dihydro-1H-pyrrole-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 97.07 g/mol | CAS Common Chemistry |
| 97.07300000000001 g/mol | RDKit | |
| 97.073 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Maleimide | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=PEEHTFAAVSWFBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | Maleimide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 0.039299999999999946 | RDKit |
| 0.0393 | RDKit | |
| Molar Refractivity | 24.210799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 97.016378336 g/mol | RDKit |
| Boiling Point | 120-125 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 97.07 g/mol. Edit any field — others recompute live.
