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N-(1-Pyrenyl)Maleimide
CAS: 42189-56-0 | C20H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42189-56-0
Molecular Formula:
C20H11NO2
Molecular Mass:
297.31 g/mol
Names and Synonyms:
N-(1-Pyrenyl)Maleimide
1H-Pyrrole-2,5-dione, 1-(1-pyrenyl)-
1-(1-Pyrenyl)-1H-pyrrole-2,5-dione
N-(1-Pyrenyl)maleimide
1-Pyren-1-ylpyrrole-2,5-dione
Identifiers:
SMILES:
O=C1C=CC(=O)N1c1ccc2ccc3cccc4ccc1c2c34
InChI:
InChI=1S/C20H11NO2/c22-17-10-11-18(23)21(17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-11H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.31 g/mol | CAS Common Chemistry |
| 297.3130000000001 g/mol | RDKit | |
| 297.07897859200006 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)N1C2=CC=C3C=CC4=CC=CC=5C=CC2=C3C45 | CAS Common Chemistry |
| InChI | InChI=1S/C20H11NO2/c22-17-10-11-18(23)21(17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-11H | CAS Common Chemistry |
| InChI Key | InChIKey=YXKWRQLPBHVBRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(1-Pyrenyl)maleimide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 4.013400000000002 | RDKit |
| Molar Refractivity | 91.77900000000004 | RDKit |
