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Molecule
Pirfenidone
CAS: 53179-13-8 · C12H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53179-13-8
- Molecular Formula
- C12H11NO
- Molecular Mass
- 185.23 g/mol
Identifiers
CAS Registry Number
53179-13-8
SMILES
Cc1ccc(=O)n(-c2ccccc2)c1
InChI Key
ISWRGOKTTBVCFA-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3
Names and Synonyms
- Pirfenidone Synonym
- 2(1H)-Pyridinone, 5-methyl-1-phenyl- Synonym
- RG-6062 Synonym
- 5-Methyl-1-phenyl-2(1H)-pyridinone Synonym
- Pirfenidone Synonym
- 5-Methyl-1-phenyl-2(1H)-pyridone Synonym
- AMR 69 Synonym
- 5-Methyl-1-phenyl-1H-pyridin-2-one Synonym
- Deskar Synonym
- Pirespa Synonym
- Esbriet Synonym
- RG6062 Synonym
- RG 6062 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.23 g/mol | CAS Common Chemistry |
| 185.22600000000003 g/mol | RDKit | |
| 185.226 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=CN1C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ISWRGOKTTBVCFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pirfenidone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 2.1459200000000003 | RDKit |
| 2.1459 | RDKit | |
| Molar Refractivity | 56.776000000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 185.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 185.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO.
