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Molecule
5-Iodouracil
CAS: 696-07-1 · C4H3IN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 696-07-1
- Molecular Formula
- C4H3IN2O2
- Molecular Mass
- 237.98 g/mol
Identifiers
CAS Registry Number
696-07-1
SMILES
Oc1ncc(I)c(O)n1
InChI Key
KSNXJLQDQOIRIP-UHFFFAOYSA-N
InChI
InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
Names and Synonyms
- 5-Iodouracil Systematic Name
- 2,4(1H,3H)-Pyrimidinedione, 5-iodo- Synonym
- Uracil, 5-iodo- Synonym
- 5-Iodo-2,4(1H,3H)-pyrimidinedione Synonym
- 5-Iodouracil Synonym
- 5-Iodo-2,4-dihydroxypyrimidine Synonym
- NSC 57848 Synonym
- 5-Iodo-2,4-pyrimidinedione Synonym
- 5-Iodopyrimidine-2,4-diol Synonym
- 5-Iodopyrimidine-2,4(1H,3H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.98 g/mol | CAS Common Chemistry |
| 237.984 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 |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 0.4923999999999998 | RDKit |
| 0.4924 | RDKit | |
| Molar Refractivity | 38.07860000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 237.923925336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 237.98 g/mol. Edit any field — others recompute live.
