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Molecule
6-Methoxy-1H-Indazole-3-Carboxylic Acid
CAS: 518990-36-8 · C9H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 518990-36-8
- Molecular Formula
- C9H8N2O3
- Molecular Mass
- 192.17 g/mol
Identifiers
CAS Registry Number
518990-36-8
SMILES
COc1ccc2c(C(=O)O)n[nH]c2c1
InChI Key
NRJPGEXONZLCQP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O3/c1-14-5-2-3-6-7(4-5)10-11-8(6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
Names and Synonyms
- 6-Methoxy-1H-Indazole-3-Carboxylic Acid Systematic Name
- 1H-Indazole-3-carboxylic acid, 6-methoxy- Synonym
- 6-Methoxy-1H-indazole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.17 g/mol | CAS Common Chemistry |
| 192.174 g/mol | RDKit | |
| 193.182 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=NNC=2C=C(OC)C=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O3/c1-14-5-2-3-6-7(4-5)10-11-8(6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NRJPGEXONZLCQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Methoxy-1H-indazole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.21000000000001 Ų | RDKit |
| 75.21 Ų | RDKit | |
| 70.89 Ų | chempirical lib | |
| LogP | 1.2696999999999998 | RDKit |
| 1.2697 | RDKit | |
| Molar Refractivity | 49.605000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 192.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 192.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2O3.
