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Molecule
Ropinirole
CAS: 91374-21-9 · C16H24N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91374-21-9
- Molecular Formula
- C16H24N2O
- Molecular Mass
- 260.38 g/mol
Identifiers
CAS Registry Number
91374-21-9
SMILES
CCCN(CCC)CCc1cccc2c1CC(O)=N2
InChI Key
UHSKFQJFRQCDBE-UHFFFAOYSA-N
InChI
InChI=1S/C16H24N2O/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)
Names and Synonyms
- Ropinirole Synonym
- 2H-Indol-2-one, 4-[2-(dipropylamino)ethyl]-1,3-dihydro- Synonym
- 4-[2-(Dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one Synonym
- SKF 101468 Synonym
- Ropinirole Synonym
- NP 201 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.38 g/mol | CAS Common Chemistry |
| 260.381 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=CC(=C2C1)CCN(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H24N2O/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) | CAS Common Chemistry |
| InChI Key | InChIKey=UHSKFQJFRQCDBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ropinirole | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 3.4952000000000023 | RDKit |
| 3.4952 | RDKit | |
| 3.62 | chempirical lib | |
| Molar Refractivity | 80.59580000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 260.188863388 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 = 260.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H24N2O.
