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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
Names and Synonyms:
Dimetilan
Carbamic acid, N,N-dimethyl-, 1-[(dimethylamino)carbonyl]-5-methyl-1H-pyrazol-3-yl ester
1-(Dimethylcarbamoyl)-5-methyl-3-pyrazolyl N,N-dimethylcarbamate
Carbamic acid, dimethyl-, ester with 3-hydroxy-N,N,5-trimethylpyrazole-1-carboxamide
Carbamic acid, dimethyl-, 1-[(dimethylamino)carbonyl]-5-methyl-1H-pyrazol-3-yl ester
Carbamic acid, dimethyl-, 1-dimethylcarbamoyl-5-methylpyrazol-3-yl ester
Pyrazole-1-carboxamide, 3-hydroxy-N,N,5-trimethyl-, dimethylcarbamate (ester)
Geigy 22870
2-Dimethylcarbamoyl-3-methyl-5-pyrazolyl dimethylcarbamate
2-(N,N-Dimethylcarbamyl)-3-methylpyrazolyl-5 N,N-dimethylcarbamate
Snip Fly
2-Dimethylcarbamyl-3-methylpyrazol-5-yl dimethylcarbamate
1-Dimethylcarbamoyl-5-methyl-3-pyrazolyl dimethylcarbamate
Dimetilan
Dimetilane
Identifiers:
SMILES:
Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C
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
Key Properties
Boiling Point
200-210 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
68-71 °C
CAS Common Chemistry
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 | 240.26 g/mol | CAS Common Chemistry |
| 240.263 g/mol | RDKit | |
| 240.122240372 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimetilan | CAS Common Chemistry |
| Boiling Point | 200-210 °C @ Press: 13 Torr | 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.67 Ų | RDKit |
| LogP | 0.78162 | RDKit |
| Molar Refractivity | 61.156000000000034 | RDKit |
