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Molecule
6-(Chloromethyl)-2,4(1H,3H)-Pyrimidinedione
CAS: 18592-13-7 · C5H5ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18592-13-7
- Molecular Formula
- C5H5ClN2O2
- Molecular Mass
- 160.56 g/mol
Identifiers
CAS Registry Number
18592-13-7
SMILES
Oc1cc(CCl)nc(O)n1
InChI Key
VCFXBAPEXBTNEA-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClN2O2/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10)
Names and Synonyms
- 6-(Chloromethyl)-2,4(1H,3H)-Pyrimidinedione Systematic Name
- 2,4(1H,3H)-Pyrimidinedione, 6-(chloromethyl)- Synonym
- Uracil, 6-(chloromethyl)- Synonym
- 6-(Chloromethyl)-2,4(1H,3H)-pyrimidinedione Synonym
- 6-(Chloromethyl)uracil Synonym
- 6-(Chloromethyl)pyrimidine-2,4(1H,3H)-dione Synonym
- 6-(Chloromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione Synonym
- Uracyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.56 g/mol | CAS Common Chemistry |
| 160.56000000000003 g/mol | RDKit | |
| 160.557 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(NC(=O)N1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2O2/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VCFXBAPEXBTNEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-209 °C | CAS Common Chemistry |
| Name | 6-(Chloromethyl)-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 0.6265999999999996 | RDKit |
| 0.6266 | RDKit | |
| Molar Refractivity | 34.918600000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 160.00395508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 160.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5ClN2O2.
