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Molecule
2-Iodo-6-Methyl-3-Pyridinol
CAS: 23003-30-7 · C6H6INO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23003-30-7
- Molecular Formula
- C6H6INO
- Molecular Mass
- 235.02 g/mol
Identifiers
CAS Registry Number
23003-30-7
SMILES
Cc1ccc(O)c(I)n1
InChI Key
HRZOWBGCOJWHDY-UHFFFAOYSA-N
InChI
InChI=1S/C6H6INO/c1-4-2-3-5(9)6(7)8-4/h2-3,9H,1H3
Names and Synonyms
- 2-Iodo-6-Methyl-3-Pyridinol Systematic Name
- 3-Pyridinol, 2-iodo-6-methyl- Synonym
- 2-Iodo-6-methyl-3-pyridinol Synonym
- 2-Iodo-3-hydroxy-6-methylpyridine Synonym
- 2-Iodo-6-methylpyridine-3-ol Synonym
- 3-Hydroxy-2-iodo-6-methylpyridine Synonym
- 6-Iodo-2-picolin-5-ol Synonym
- 2-Methyl-6-iodo-5-hydroxypyridine Synonym
- 6-Iodo-2-methylpyridin-5-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.02 g/mol | CAS Common Chemistry |
| 235.024 g/mol | RDKit | |
| Canonical SMILES | IC=1N=C(C=CC1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6INO/c1-4-2-3-5(9)6(7)8-4/h2-3,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRZOWBGCOJWHDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Iodo-6-methyl-3-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 1.7002199999999998 | RDKit |
| 1.7002 | RDKit | |
| 1.61 | chempirical lib | |
| Molar Refractivity | 43.35580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 234.949411812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 235.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6INO.
