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Ropinirole
CAS: 91374-21-9 | C16H24N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91374-21-9
Molecular Formula:
C16H24N2O
Molecular Mass:
260.38 g/mol
Names and Synonyms:
Ropinirole
2H-Indol-2-one, 4-[2-(dipropylamino)ethyl]-1,3-dihydro-
4-[2-(Dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one
SKF 101468
Ropinirole
NP 201
Identifiers:
SMILES:
CCCN(CCC)CCc1cccc2c1CC(O)=N2
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)
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 | 260.38 g/mol | CAS Common Chemistry |
| 260.381 g/mol | RDKit | |
| 260.188863388 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 |
| LogP | 3.4952000000000023 | RDKit |
| Molar Refractivity | 80.59580000000005 | RDKit |
