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Molecule
Dibromo-N-Methylmaleimide
CAS: 3005-27-4 · C5H3Br2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3005-27-4
- Molecular Formula
- C5H3Br2NO2
- Molecular Mass
- 268.89 g/mol
Identifiers
CAS Registry Number
3005-27-4
SMILES
CN1C(=O)C(Br)=C(Br)C1=O
InChI Key
CKITYUQKOJMMOI-UHFFFAOYSA-N
InChI
InChI=1S/C5H3Br2NO2/c1-8-4(9)2(6)3(7)5(8)10/h1H3
Names and Synonyms
- Dibromo-N-Methylmaleimide Synonym
- 1H-Pyrrole-2,5-dione, 3,4-dibromo-1-methyl- Synonym
- Maleimide, 2,3-dibromo-N-methyl- Synonym
- 3,4-Dibromo-1-methyl-1H-pyrrole-2,5-dione Synonym
- N-Methyl-2,3-dibromomaleimide Synonym
- 3,4-Dibromo-N-methylpyrrole-2,5-dione Synonym
- Dibromo-N-methylmaleimide Synonym
- N-Methyldibromomaleimide Synonym
- 2,3-Dibromo-N-methylmaleimide Synonym
- 3,4-Dibromo-N-methylmaleimide Synonym
- 1-Methyl-3,4-dibromomaleimide Synonym
- NSC 120444 Synonym
- 3,4-Dibromo-1-methyl-2,5-dihydropyrrole-2,5-dione Synonym
- 3,4-Dibromo-1-methylpyrrole-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.89 g/mol | CAS Common Chemistry |
| 268.892 g/mol | RDKit | |
| Canonical SMILES | O=C1C(Br)=C(Br)C(=O)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H3Br2NO2/c1-8-4(9)2(6)3(7)5(8)10/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CKITYUQKOJMMOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Dibromo-N-methylmaleimide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 0.9863999999999999 | RDKit |
| 0.9864 | RDKit | |
| Molar Refractivity | 42.657000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 266.853052536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 268.89 g/mol. Edit any field — others recompute live.
