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Molecule
Benzylmaleimide
CAS: 1631-26-1 · C11H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1631-26-1
- Molecular Formula
- C11H9NO2
- Molecular Mass
- 187.20 g/mol
Identifiers
CAS Registry Number
1631-26-1
SMILES
O=C1C=CC(=O)N1Cc1ccccc1
InChI Key
MKRBAPNEJMFMHU-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO2/c13-10-6-7-11(14)12(10)8-9-4-2-1-3-5-9/h1-7H,8H2
Names and Synonyms
- Benzylmaleimide Common Name
- 1H-Pyrrole-2,5-dione, 1-(phenylmethyl)- Synonym
- Maleimide, N-benzyl- Synonym
- 1-(Phenylmethyl)-1H-pyrrole-2,5-dione Synonym
- N-Benzylmaleimide Synonym
- 1-Benzyl-1H-pyrrole-2,5-dione Synonym
- 1-Benzyl-2,5-pyrroledione Synonym
- NSC 12802 Synonym
- Benzylmaleimide Synonym
- 1-Benzyl-pyrrole-2,5-dione Synonym
- N-Benzylpyrrole-2,5-dione Synonym
- 1-Benzyl-2,5-dihydro-1H-pyrrole-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.20 g/mol | CAS Common Chemistry |
| 187.19800000000004 g/mol | RDKit | |
| 187.198 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)N1CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO2/c13-10-6-7-11(14)12(10)8-9-4-2-1-3-5-9/h1-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MKRBAPNEJMFMHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-69 °C | CAS Common Chemistry |
| Name | Benzylmaleimide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 1.1116 | RDKit |
| 1.08 | chempirical lib | |
| Molar Refractivity | 51.139000000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 187.063328528 g/mol | RDKit |
| Boiling Point | 177 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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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 = 187.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9NO2.
