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Molecule
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
Identifiers
CAS Registry Number
51235-04-2
SMILES
CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C
InChI Key
CAWXEEYDBZRFPE-UHFFFAOYSA-N
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
Names and Synonyms
- Hexazinone Common Name
- 1,3,5-Triazine-2,4(1H,3H)-dione, 3-cyclohexyl-6-(dimethylamino)-1-methyl- Synonym
- 3-Cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione Synonym
- Velpar Synonym
- DPX 3674 Synonym
- 3-Cyclohexyl-6-(dimethylamino)-1-methyl-s-triazine-2,4(1H,3H)-dione Synonym
- Hexazinone Synonym
- Velpar L Synonym
- Pronone Synonym
- Pronone 10G Synonym
- Hexaxinon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.32 g/mol | CAS Common Chemistry |
| 252.31799999999993 g/mol | RDKit | |
| 252.318 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 |
| 4 | 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 |
| 0.5132 | RDKit | |
| Molar Refractivity | 70.18700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 252.15862588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 252.32 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
