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1-Phenyl-4,4-Dimethyl-3-Pyrazolidone
CAS: 2654-58-2 | C11H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2654-58-2
Molecular Formula:
C11H14N2O
Molecular Mass:
190.25 g/mol
Names and Synonyms:
1-Phenyl-4,4-Dimethyl-3-Pyrazolidone
3-Pyrazolidinone, 4,4-dimethyl-1-phenyl-
4,4-Dimethyl-1-phenyl-3-pyrazolidinone
1-Phenyl-4,4-dimethyl-3-pyrazolidinone
1-Phenyl-4,4-dimethyl-3-pyrazolidone
4,4-Dimethylphenidone
4,4-Dimethyl-1-phenyl-3-pyrazolidone
Dimezone
NSC 215239
Identifiers:
SMILES:
CC1(C)CN(c2ccccc2)N=C1O
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)
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 | 190.25 g/mol | CAS Common Chemistry |
| 190.24599999999998 g/mol | RDKit | |
| 190.110613068 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 |
| LogP | 2.4043 | RDKit |
| Molar Refractivity | 57.632800000000024 | RDKit |
