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Molecule
6-Amino-5-Iodo-2(1H)-Pyrimidinone
CAS: 1122-44-7 · C4H4IN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1122-44-7
- Molecular Formula
- C4H4IN3O
- Molecular Mass
- 237.00 g/mol
Identifiers
CAS Registry Number
1122-44-7
SMILES
N=c1[nH]c(O)ncc1I
InChI Key
UFVWJVAMULFOMC-UHFFFAOYSA-N
InChI
InChI=1S/C4H4IN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
Names and Synonyms
- 6-Amino-5-Iodo-2(1H)-Pyrimidinone Synonym
- 2(1H)-Pyrimidinone, 6-amino-5-iodo- Synonym
- Cytosine, 5-iodo- Synonym
- 2(1H)-Pyrimidinone, 4-amino-5-iodo- Synonym
- 6-Amino-5-iodo-2(1H)-pyrimidinone Synonym
- 5-Iodocytosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.00 g/mol | CAS Common Chemistry |
| 237.0 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CC(I)=C(N)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4IN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=UFVWJVAMULFOMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Amino-5-iodo-2(1H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.76 Ų | RDKit |
| LogP | 0.19937 | RDKit |
| 0.1994 | RDKit | |
| Molar Refractivity | 38.8242 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 236.939909748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 237.00 g/mol. Edit any field — others recompute live.
