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Molecule
Ropinirole Hydrochloride
CAS: 91374-20-8 · C16H25ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 91374-20-8
- Molecular Formula
- C16H25ClN2O
- Molecular Mass
- 296.84 g/mol
Identifiers
CAS Registry Number
91374-20-8
SMILES
CCCN(CCC)CCc1cccc2c1CC(O)=N2.Cl
InChI Key
XDXHAEQXIBQUEZ-UHFFFAOYSA-N
InChI
InChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1H
Names and Synonyms
- Ropinirole Hydrochloride Synonym
- 2H-Indol-2-one, 4-[2-(dipropylamino)ethyl]-1,3-dihydro-, hydrochloride (1:1) Synonym
- 2H-Indol-2-one, 4-[2-(dipropylamino)ethyl]-1,3-dihydro-, monohydrochloride Synonym
- SKF 101468 hydrochloride Synonym
- Ropinirole hydrochloride Synonym
- SKF 101468A Synonym
- Requip Synonym
- Parkirop Synonym
- Ropitar Synonym
- Ropark Synonym
- Repreve Synonym
- Ronirol Synonym
- Adartrel Synonym
- Spiroco XL Synonym
- Ralnea XL Synonym
- Clevor Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.84 g/mol | CAS Common Chemistry |
| 296.8419999999999 g/mol | RDKit | |
| 296.842 g/mol | RDKit | |
| 296.839 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1NC2=CC=CC(=C2C1)CCN(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1H | CAS Common Chemistry |
| InChI Key | InChIKey=XDXHAEQXIBQUEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241-243 °C | CAS Common Chemistry |
| Name | Ropinirole hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.83 Ų | RDKit |
| 35.6 Ų | chempirical lib | |
| LogP | 3.917000000000003 | RDKit |
| 3.917 | RDKit | |
| Molar Refractivity | 87.84380000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 296.16554110000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 296.84 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H25ClN2O.
