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Molecule
Lenalidomide
CAS: 191732-72-6 · C13H13N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 191732-72-6
- Molecular Formula
- C13H13N3O3
- Molecular Mass
- 259.27 g/mol
Identifiers
CAS Registry Number
191732-72-6
SMILES
Nc1cccc2c1CN(C1CCC(O)=NC1=O)C2=O
InChI Key
GOTYRUGSSMKFNF-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
Names and Synonyms
- Lenalidomide Common Name
- 2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)- Synonym
- 3-(4-Amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione Synonym
- 3-(4-Amino-1-oxoisoindolin-2-yl)piperidine-2,6-dione Synonym
- Revimid Synonym
- CC 5013 Synonym
- CDC 501 Synonym
- Lenalidomide Synonym
- Revlimid Synonym
- 1-Oxo-4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole Synonym
- 3-(4-Amino-1-oxoisoindolin-2-yl)piperidin-2,6-dione Synonym
- ENMD 0997 Synonym
- IMiD 3 Synonym
- revlMiD Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.27 g/mol | CAS Common Chemistry |
| 259.265 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N2C(=O)C=3C=CC=C(N)C3C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GOTYRUGSSMKFNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lenalidomide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.98999999999998 Ų | RDKit |
| 95.99 Ų | RDKit | |
| 95.76 Ų | chempirical lib | |
| LogP | 0.8701000000000001 | RDKit |
| 0.8701 | RDKit | |
| Molar Refractivity | 68.8207 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 259.095691276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 259.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13N3O3.
