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Molecule
1-Phenyl-4,4-Dimethyl-3-Pyrazolidone
CAS: 2654-58-2 · C11H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2654-58-2
- Molecular Formula
- C11H14N2O
- Molecular Mass
- 190.25 g/mol
Identifiers
CAS Registry Number
2654-58-2
SMILES
CC1(C)CN(c2ccccc2)N=C1O
InChI Key
SJSJAWHHGDPBOC-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O/c1-11(2)8-13(12-10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,14)
Names and Synonyms
- 1-Phenyl-4,4-Dimethyl-3-Pyrazolidone Synonym
- 3-Pyrazolidinone, 4,4-dimethyl-1-phenyl- Synonym
- 4,4-Dimethyl-1-phenyl-3-pyrazolidinone Synonym
- 1-Phenyl-4,4-dimethyl-3-pyrazolidinone Synonym
- 1-Phenyl-4,4-dimethyl-3-pyrazolidone Synonym
- 4,4-Dimethylphenidone Synonym
- 4,4-Dimethyl-1-phenyl-3-pyrazolidone Synonym
- Dimezone Synonym
- NSC 215239 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.25 g/mol | CAS Common Chemistry |
| 190.24599999999998 g/mol | RDKit | |
| 190.246 g/mol | RDKit | |
| Canonical SMILES | O=C1NN(C=2C=CC=CC2)CC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O/c1-11(2)8-13(12-10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SJSJAWHHGDPBOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Phenyl-4,4-dimethyl-3-pyrazolidone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.83 Ų | RDKit |
| 35.6 Ų | chempirical lib | |
| LogP | 2.4043 | RDKit |
| Molar Refractivity | 57.632800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 190.110613068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 190.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O.
