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Molecule
5-Chlorouracil
CAS: 1820-81-1 · C4H3ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1820-81-1
- Molecular Formula
- C4H3ClN2O2
- Molecular Mass
- 146.53 g/mol
Identifiers
CAS Registry Number
1820-81-1
SMILES
Oc1ncc(Cl)c(O)n1
InChI Key
ZFTBZKVVGZNMJR-UHFFFAOYSA-N
InChI
InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
Names and Synonyms
- 5-Chlorouracil Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5-chloro- Synonym
- Uracil, 5-chloro- Synonym
- 5-Chloro-2,4(1H,3H)-pyrimidinedione Synonym
- 5-Chlorouracil Synonym
- 5-Chloro-2,4-pyrimidinedione Synonym
- NSC 28172 Synonym
- 5-Chloro-2,4-dihydroxypyrimidine Synonym
- 5-Chloropyrimidine-2,4-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.53 g/mol | CAS Common Chemistry |
| 146.53300000000002 g/mol | RDKit | |
| 146.533 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(Cl)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ZFTBZKVVGZNMJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 5-Chlorouracil | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 0.5411999999999997 | RDKit |
| 0.5412 | RDKit | |
| Molar Refractivity | 30.371599999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.988305016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 146.53 g/mol. Edit any field — others recompute live.
