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Molecule
5-Iodoisatin
CAS: 20780-76-1 · C8H4INO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20780-76-1
- Molecular Formula
- C8H4INO2
- Molecular Mass
- 273.03 g/mol
Identifiers
CAS Registry Number
20780-76-1
SMILES
O=C1Nc2ccc(I)cc2C1=O
InChI Key
OEUGDMOJQQLVAZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H4INO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
Names and Synonyms
- 5-Iodoisatin Synonym
- 1H-Indole-2,3-dione, 5-iodo- Synonym
- Indole-2,3-dione, 5-iodo- Synonym
- Isatin, 5-iodo- Synonym
- 5-Iodo-1H-indole-2,3-dione Synonym
- 5-Iodoisatin Synonym
- NSC 92515 Synonym
- 5-Iodoindoline-2,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.03 g/mol | CAS Common Chemistry |
| 273.029 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=C(I)C=C2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4INO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OEUGDMOJQQLVAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264-265 °C @ Solvent: Ethanol, Acetic acid | CAS Common Chemistry |
| Name | 5-Iodoisatin | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 1.426 | RDKit |
| Molar Refractivity | 52.1192 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 272.92867636799997 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 = 273.03 g/mol. Edit any field — others recompute live.
