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Uracil
CAS: 66-22-8 | C4H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66-22-8
Molecular Formula:
C4H4N2O2
Molecular Weight:
112.088 g/mol
Names and Synonyms:
Uracil
2,4(1H,3H)-Pyrimidinedione
Uracil
2,4-Dioxopyrimidine
2,4-Pyrimidinediol
2,4-Dihydroxypyrimidine
Pyrod
Pirod
2,4-Pyrimidinedione
Hybar X
NSC 3970
4-Hydroxyuracil
1,2,3,4-Tetrahydropyrimidine-2,4-dione
Identifiers:
SMILES:
Oc1ccnc(O)n1
InChI:
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.088 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.027277368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.11220000000000002 | RDKit |
| molecular_mass | 112.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Uracil None | Legacy Database |
| cas-canonical-smile | O=C1C=CNC(=O)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 338 °C None | Legacy Database |
| cas-name | Uracil None | Legacy Database |
| wikipedia-name | Uracil None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.361599999999996 | RDKit |
