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5-Iodouracil
CAS: 696-07-1 | C4H3IN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
696-07-1
Molecular Formula:
C4H3IN2O2
Molecular Mass:
237.98 g/mol
Names and Synonyms:
5-Iodouracil
2,4(1H,3H)-Pyrimidinedione, 5-iodo-
Uracil, 5-iodo-
5-Iodo-2,4(1H,3H)-pyrimidinedione
5-Iodouracil
5-Iodo-2,4-dihydroxypyrimidine
NSC 57848
5-Iodo-2,4-pyrimidinedione
5-Iodopyrimidine-2,4-diol
5-Iodopyrimidine-2,4(1H,3H)-dione
Identifiers:
SMILES:
Oc1ncc(I)c(O)n1
InChI:
InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
Key Properties
Melting Point
275 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.98 g/mol | CAS Common Chemistry |
| 237.984 g/mol | RDKit | |
| 237.923925336 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(I)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KSNXJLQDQOIRIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275 °C (decomp) | CAS Common Chemistry |
| Name | 5-Iodouracil | 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 |
| LogP | 0.4923999999999998 | RDKit |
| Molar Refractivity | 38.07860000000001 | RDKit |
