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N-(Methoxycarbonyl)Maleimide
CAS: 55750-48-6 | C6H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55750-48-6
Molecular Formula:
C6H5NO4
Molecular Mass:
155.11 g/mol
Names and Synonyms:
N-(Methoxycarbonyl)Maleimide
1H-Pyrrole-1-carboxylic acid, 2,5-dihydro-2,5-dioxo-, methyl ester
N-(Methoxycarbonyl)maleimide
N-(Carbomethoxy)maleimide
2,5-Dihydro-2,5-dioxopyrrole-1-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)N1C(=O)C=CC1=O
InChI:
InChI=1S/C6H5NO4/c1-11-6(10)7-4(8)2-3-5(7)9/h2-3H,1H3
Key Properties
Melting Point
60-61 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.11 g/mol | CAS Common Chemistry |
| 155.10899999999998 g/mol | RDKit | |
| 155.02185764 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 |
| LogP | -0.32220000000000004 | RDKit |
| Molar Refractivity | 33.39799999999999 | RDKit |
