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Molecule
Lenacil
CAS: 2164-08-1 · C13H18N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2164-08-1
- Molecular Formula
- C13H18N2O2
- Molecular Mass
- 234.30 g/mol
Identifiers
CAS Registry Number
2164-08-1
SMILES
O=c1c2c(nc(O)n1C1CCCCC1)CCC2
InChI Key
ZTMKADLOSYKWCA-UHFFFAOYSA-N
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)
Names and Synonyms
- Lenacil Synonym
- 1H-Cyclopentapyrimidine-2,4(3H,5H)-dione, 3-cyclohexyl-6,7-dihydro- Synonym
- 3-Cyclohexyl-6,7-dihydro-1H-cyclopentapyrimidine-2,4(3H,5H)-dione Synonym
- 3-Cyclohexyl-5,6-trimethyleneuracil Synonym
- Du Pont 634 Synonym
- Experimental Herbicide 634 Synonym
- Herbicide 634 Synonym
- Lenacil Synonym
- Uracil 634 Synonym
- Venzar Synonym
- Hexilure Synonym
- Elbatan Synonym
- Adol Synonym
- Adol 80WP Synonym
- 5-Cyclohexyl-5,7-diaza-2,3,4,5,6,7-hexahydroindene-4,6-dione Synonym
- Adol (pesticide) Synonym
- Lenacil 80WP Synonym
- Buracyl Synonym
- Hexylure Synonym
- 3-Cyclohexyl-6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione Synonym
- 3-Cyclohexyl-2-hydroxy-3,5,6,7-tetrahydro-cyclopentapyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.30 g/mol | CAS Common Chemistry |
| 234.2989999999999 g/mol | RDKit | |
| 234.299 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 |
| 3 | 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 |
| 1.9428 | RDKit | |
| Molar Refractivity | 64.30880000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 234.136827816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 234.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18N2O2.
