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Lenacil
CAS: 2164-08-1 | C13H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2164-08-1
Molecular Formula:
C13H18N2O2
Molecular Mass:
234.30 g/mol
Names and Synonyms:
Lenacil
1H-Cyclopentapyrimidine-2,4(3H,5H)-dione, 3-cyclohexyl-6,7-dihydro-
3-Cyclohexyl-6,7-dihydro-1H-cyclopentapyrimidine-2,4(3H,5H)-dione
3-Cyclohexyl-5,6-trimethyleneuracil
Du Pont 634
Experimental Herbicide 634
Herbicide 634
Lenacil
Uracil 634
Venzar
Hexilure
Elbatan
Adol
Adol 80WP
5-Cyclohexyl-5,7-diaza-2,3,4,5,6,7-hexahydroindene-4,6-dione
Adol (pesticide)
Lenacil 80WP
Buracyl
Hexylure
3-Cyclohexyl-6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione
3-Cyclohexyl-2-hydroxy-3,5,6,7-tetrahydro-cyclopentapyrimidin-4-one
Identifiers:
SMILES:
O=c1c2c(nc(O)n1C1CCCCC1)CCC2
InChI:
InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
Key Properties
Melting Point
316 °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 | 234.30 g/mol | CAS Common Chemistry |
| 234.2989999999999 g/mol | RDKit | |
| 234.136827816 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=C(C(=O)N1C3CCCCC3)CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) | CAS Common Chemistry |
| InChI Key | InChIKey=ZTMKADLOSYKWCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 316 °C | CAS Common Chemistry |
| Name | Lenacil | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 1.9427999999999999 | RDKit |
| Molar Refractivity | 64.30880000000003 | RDKit |
