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Molecule
N-(Methoxycarbonyl)Maleimide
CAS: 55750-48-6 · C6H5NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55750-48-6
- Molecular Formula
- C6H5NO4
- Molecular Mass
- 155.11 g/mol
Identifiers
CAS Registry Number
55750-48-6
SMILES
COC(=O)N1C(=O)C=CC1=O
InChI Key
LLAZQXZGAVBLRX-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO4/c1-11-6(10)7-4(8)2-3-5(7)9/h2-3H,1H3
Names and Synonyms
- N-(Methoxycarbonyl)Maleimide Synonym
- 1H-Pyrrole-1-carboxylic acid, 2,5-dihydro-2,5-dioxo-, methyl ester Synonym
- N-(Methoxycarbonyl)maleimide Synonym
- N-(Carbomethoxy)maleimide Synonym
- 2,5-Dihydro-2,5-dioxopyrrole-1-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.11 g/mol | CAS Common Chemistry |
| 155.10899999999998 g/mol | RDKit | |
| 155.109 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)N1C(=O)C=CC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO4/c1-11-6(10)7-4(8)2-3-5(7)9/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LLAZQXZGAVBLRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | N-(Methoxycarbonyl)maleimide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.68 Ų | RDKit |
| 63.45 Ų | chempirical lib | |
| LogP | -0.32220000000000004 | RDKit |
| -0.3222 | RDKit | |
| Molar Refractivity | 33.39799999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 155.02185764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 155.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO4.
