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Molecule
Phenidone
CAS: 92-43-3 · C9H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-43-3
- Molecular Formula
- C9H10N2O
- Molecular Mass
- 162.19 g/mol
Identifiers
CAS Registry Number
92-43-3
SMILES
OC1=NN(c2ccccc2)CC1
InChI Key
CMCWWLVWPDLCRM-UHFFFAOYSA-N
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)
Names and Synonyms
- Phenidone Synonym
- 3-Pyrazolidinone, 1-phenyl- Synonym
- 2-Pyrazolin-3-ol, 1-phenyl- Synonym
- 1-Phenyl-3-pyrazolidinone Synonym
- Phenidone Synonym
- 1-Phenyl-3-oxopyrazolidine Synonym
- 1-Phenyl-3-pyrazolidone Synonym
- Fenidon Synonym
- 1-Phenylpyrazolidine-3-one Synonym
- 1-Phenyl-4,5-dihydro-1H-pyrazol-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.19 g/mol | CAS Common Chemistry |
| 162.19199999999995 g/mol | RDKit | |
| 162.192 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 |
| 35.83 Ų | RDKit | |
| 35.6 Ų | chempirical lib | |
| LogP | 1.7682 | RDKit |
| Molar Refractivity | 48.46880000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 162.07931294 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
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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 = 162.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2O.
