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Molecule
Ciclopirox
CAS: 29342-05-0 · C12H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29342-05-0
- Molecular Formula
- C12H17NO2
- Molecular Mass
- 207.27 g/mol
Identifiers
CAS Registry Number
29342-05-0
SMILES
Cc1cc(C2CCCCC2)n(O)c(=O)c1
InChI Key
SCKYRAXSEDYPSA-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
Names and Synonyms
- Ciclopirox Synonym
- 2(1H)-Pyridinone, 6-cyclohexyl-1-hydroxy-4-methyl- Synonym
- 2(1H)-Pyridone, 6-cyclohexyl-1-hydroxy-4-methyl- Synonym
- 6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone Synonym
- Ciclopirox Synonym
- HOE 296b Synonym
- Penlac Synonym
- 1-Hydroxy-4-methyl-6-cyclohexyl-2-pyridinone Synonym
- Ciclopoli Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.27 g/mol | CAS Common Chemistry |
| 207.273 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(C=C(N1O)C2CCCCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SCKYRAXSEDYPSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | Ciclopirox | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.230000000000004 Ų | RDKit |
| 42.23 Ų | RDKit | |
| LogP | 2.4417199999999992 | RDKit |
| 2.4417 | RDKit | |
| 2.48 | chempirical lib | |
| Molar Refractivity | 58.44950000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 207.125928784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 207.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17NO2.
