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Molecule
6-Iodo-1H-Indazole
CAS: 261953-36-0 · C7H5IN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261953-36-0
- Molecular Formula
- C7H5IN2
- Molecular Mass
- 244.04 g/mol
Identifiers
CAS Registry Number
261953-36-0
SMILES
Ic1ccc2c[nH]nc2c1
InChI Key
RSGAXJZKQDNFEP-UHFFFAOYSA-N
InChI
InChI=1S/C7H5IN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
Names and Synonyms
- 6-Iodo-1H-Indazole Synonym
- 1H-Indazole, 6-iodo- Synonym
- 6-Iodo-1H-indazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.04 g/mol | CAS Common Chemistry |
| 244.03500000000003 g/mol | RDKit | |
| 244.035 g/mol | RDKit | |
| 245.043 g/mol | chempirical lib | |
| Canonical SMILES | IC=1C=CC=2C=NNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5IN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=RSGAXJZKQDNFEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | 6-Iodo-1H-indazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.1674999999999995 | RDKit |
| 2.1675 | RDKit | |
| Molar Refractivity | 48.810700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 243.94974616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 244.04 g/mol. Edit any field — others recompute live.
