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Molecule
Dimetilan
CAS: 644-64-4 · C10H16N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 644-64-4
- Molecular Formula
- C10H16N4O3
- Molecular Mass
- 240.26 g/mol
Identifiers
CAS Registry Number
644-64-4
SMILES
Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C
InChI Key
RDBIYWSVMRVKSG-UHFFFAOYSA-N
InChI
InChI=1S/C10H16N4O3/c1-7-6-8(17-10(16)13(4)5)11-14(7)9(15)12(2)3/h6H,1-5H3
Names and Synonyms
- Dimetilan Common Name
- Carbamic acid, N,N-dimethyl-, 1-[(dimethylamino)carbonyl]-5-methyl-1H-pyrazol-3-yl ester Synonym
- 1-(Dimethylcarbamoyl)-5-methyl-3-pyrazolyl N,N-dimethylcarbamate Synonym
- Carbamic acid, dimethyl-, ester with 3-hydroxy-N,N,5-trimethylpyrazole-1-carboxamide Synonym
- Carbamic acid, dimethyl-, 1-[(dimethylamino)carbonyl]-5-methyl-1H-pyrazol-3-yl ester Synonym
- Carbamic acid, dimethyl-, 1-dimethylcarbamoyl-5-methylpyrazol-3-yl ester Synonym
- Pyrazole-1-carboxamide, 3-hydroxy-N,N,5-trimethyl-, dimethylcarbamate (ester) Synonym
- Geigy 22870 Synonym
- 2-Dimethylcarbamoyl-3-methyl-5-pyrazolyl dimethylcarbamate Synonym
- 2-(N,N-Dimethylcarbamyl)-3-methylpyrazolyl-5 N,N-dimethylcarbamate Synonym
- Snip Fly Synonym
- 2-Dimethylcarbamyl-3-methylpyrazol-5-yl dimethylcarbamate Synonym
- 1-Dimethylcarbamoyl-5-methyl-3-pyrazolyl dimethylcarbamate Synonym
- Dimetilan Synonym
- Dimetilane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.26 g/mol | CAS Common Chemistry |
| 240.263 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimetilan | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=NN(C(=O)N(C)C)C(=C1)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N4O3/c1-7-6-8(17-10(16)13(4)5)11-14(7)9(15)12(2)3/h6H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RDBIYWSVMRVKSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-71 °C | CAS Common Chemistry |
| Name | Dimetilan | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.67 Ų | RDKit |
| 64.76 Ų | chempirical lib | |
| LogP | 0.78162 | RDKit |
| 0.7816 | RDKit | |
| Molar Refractivity | 61.156000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 240.122240372 g/mol | RDKit |
| Boiling Point | 200-210 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 240.26 g/mol. Edit any field — others recompute live.
