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Phenidone
CAS: 92-43-3 | C9H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-43-3
Molecular Formula:
C9H10N2O
Molecular Mass:
162.19 g/mol
Names and Synonyms:
Phenidone
3-Pyrazolidinone, 1-phenyl-
2-Pyrazolin-3-ol, 1-phenyl-
1-Phenyl-3-pyrazolidinone
Phenidone
1-Phenyl-3-oxopyrazolidine
1-Phenyl-3-pyrazolidone
Fenidon
1-Phenylpyrazolidine-3-one
1-Phenyl-4,5-dihydro-1H-pyrazol-3-ol
Identifiers:
SMILES:
OC1=NN(c2ccccc2)CC1
InChI:
InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)
Key Properties
Melting Point
126 °C
CAS Common Chemistry
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 | 162.19 g/mol | CAS Common Chemistry |
| 162.19199999999995 g/mol | RDKit | |
| 162.07931294 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenidone | CAS Common Chemistry |
| Canonical SMILES | O=C1NN(C=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CMCWWLVWPDLCRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126 °C | CAS Common Chemistry |
| Name | Phenidone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.830000000000005 Ų | RDKit |
| LogP | 1.7682 | RDKit |
| Molar Refractivity | 48.46880000000002 | RDKit |
