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Molecule
1H-Indazole-5-Carboxylic Acid, 3-Iodo-, Methyl Ester
CAS: 885271-25-0 · C9H7IN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 885271-25-0
- Molecular Formula
- C9H7IN2O2
- Molecular Mass
- 302.07 g/mol
Identifiers
CAS Registry Number
885271-25-0
SMILES
COC(=O)c1ccc2[nH]nc(I)c2c1
InChI Key
JQHYEHRKSDHNFC-UHFFFAOYSA-N
InChI
InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-7-6(4-5)8(10)12-11-7/h2-4H,1H3,(H,11,12)
Names and Synonyms
- 1H-Indazole-5-Carboxylic Acid, 3-Iodo-, Methyl Ester Systematic Name
- 1H-Indazole-5-carboxylic acid, 3-iodo-, methyl ester Synonym
- Methyl 3-iodoindazole-5-carboxylate Synonym
- Methyl 3-iodo-1H-indazole-5-carboxylate Synonym
- 3-Iodo-1H-indazole-5-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.07 g/mol | CAS Common Chemistry |
| 302.07099999999997 g/mol | RDKit | |
| 302.071 g/mol | RDKit | |
| 303.079 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=CC=2NN=C(I)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-7-6(4-5)8(10)12-11-7/h2-4H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JQHYEHRKSDHNFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Indazole-5-carboxylic acid, 3-iodo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.980000000000004 Ų | RDKit |
| 54.98 Ų | RDKit | |
| 50.66 Ų | chempirical lib | |
| LogP | 1.9541 | RDKit |
| Molar Refractivity | 60.15020000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 301.955225464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 302.07 g/mol. Edit any field — others recompute live.
