Back to Search
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
Names and Synonyms:
Pirfenidone
2(1H)-Pyridinone, 5-methyl-1-phenyl-
RG-6062
5-Methyl-1-phenyl-2(1H)-pyridinone
Pirfenidone
5-Methyl-1-phenyl-2(1H)-pyridone
AMR 69
5-Methyl-1-phenyl-1H-pyridin-2-one
Deskar
Pirespa
Esbriet
RG6062
RG 6062
Identifiers:
SMILES:
Cc1ccc(=O)n(-c2ccccc2)c1
InChI:
InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3
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 | 185.23 g/mol | CAS Common Chemistry |
| 185.22600000000003 g/mol | RDKit | |
| 185.084063972 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 |
| 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 |
| Molar Refractivity | 56.776000000000025 | RDKit |
