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Hexazinone
CAS: 51235-04-2 | C12H20N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51235-04-2
Molecular Formula:
C12H20N4O2
Molecular Mass:
252.32 g/mol
Names and Synonyms:
Hexazinone
1,3,5-Triazine-2,4(1H,3H)-dione, 3-cyclohexyl-6-(dimethylamino)-1-methyl-
3-Cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione
Velpar
DPX 3674
3-Cyclohexyl-6-(dimethylamino)-1-methyl-s-triazine-2,4(1H,3H)-dione
Hexazinone
Velpar L
Pronone
Pronone 10G
Hexaxinon
Identifiers:
SMILES:
CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C
InChI:
InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
Key Properties
Melting Point
115-117 °C
CAS Common Chemistry
Density
1.25 g/cm³
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 | 252.32 g/mol | CAS Common Chemistry |
| 252.31799999999993 g/mol | RDKit | |
| 252.15862588 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.25 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexazinone | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N(C(=O)N1C2CCCCC2)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CAWXEEYDBZRFPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-117 °C | CAS Common Chemistry |
| Name | Hexazinone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.13 Ų | RDKit |
| LogP | 0.5131999999999994 | RDKit |
| Molar Refractivity | 70.18700000000003 | RDKit |
