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5-Chlorouracil
CAS: 1820-81-1 | C4H3ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1820-81-1
Molecular Formula:
C4H3ClN2O2
Molecular Weight:
146.53300000000002 g/mol
Names and Synonyms:
5-Chlorouracil
2,4(1H,3H)-Pyrimidinedione, 5-chloro-
Uracil, 5-chloro-
5-Chloro-2,4(1H,3H)-pyrimidinedione
5-Chlorouracil
5-Chloro-2,4-pyrimidinedione
NSC 28172
5-Chloro-2,4-dihydroxypyrimidine
5-Chloropyrimidine-2,4-diol
Identifiers:
SMILES:
Oc1ncc(Cl)c(O)n1
InChI:
InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.53 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=C(Cl)C(=O)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=ZFTBZKVVGZNMJR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >300 °C None | Legacy Database |
| cas-name | 5-Chlorouracil None | Legacy Database |
| LogP | 0.5411999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.53300000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.988305016 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.371599999999997 | RDKit |
