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Molecule
Dimezone S
CAS: 13047-13-7 · C11H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13047-13-7
- Molecular Formula
- C11H14N2O2
- Molecular Mass
- 206.25 g/mol
Identifiers
CAS Registry Number
13047-13-7
SMILES
CC1(CO)CN(c2ccccc2)N=C1O
InChI Key
DSVIHYOAKPVFEH-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O2/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,12,15)
Names and Synonyms
- Dimezone S Common Name
- 3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl- Synonym
- 4-(Hydroxymethyl)-4-methyl-1-phenyl-3-pyrazolidinone Synonym
- 1-Phenyl-4-methyl-4-(hydroxymethyl)-3-pyrazolidinone Synonym
- 1-Phenyl-4-(hydroxymethyl)-4-methyl-3-pyrazolidone Synonym
- 4-(Hydroxymethyl)-4-methyl-1-phenyl-3-pyrazolidone Synonym
- Dimezone S Synonym
- 1-Phenyl-4-methyl-4-(hydroxymethyl)-3-pyrazolidone Synonym
- Phenidone S Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.25 g/mol | CAS Common Chemistry |
| 206.24500000000003 g/mol | RDKit | |
| 206.245 g/mol | RDKit | |
| Canonical SMILES | O=C1NN(C=2C=CC=CC2)CC1(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O2/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,12,15) | CAS Common Chemistry |
| InChI Key | InChIKey=DSVIHYOAKPVFEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121.8-123.3 °C | CAS Common Chemistry |
| Name | Dimezone S | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.06 Ų | RDKit |
| 55.83 Ų | chempirical lib | |
| LogP | 1.3767 | RDKit |
| 1.38 | chempirical lib | |
| Molar Refractivity | 59.04460000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 206.105527688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 206.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O2.
