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6-Methoxy-1H-Indazole-3-Carboxylic Acid
CAS: 518990-36-8 | C9H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
518990-36-8
Molecular Formula:
C9H8N2O3
Molecular Mass:
192.17 g/mol
Names and Synonyms:
6-Methoxy-1H-Indazole-3-Carboxylic Acid
1H-Indazole-3-carboxylic acid, 6-methoxy-
6-Methoxy-1H-indazole-3-carboxylic acid
Identifiers:
SMILES:
COc1ccc2c(C(=O)O)n[nH]c2c1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.17 g/mol | CAS Common Chemistry |
| 192.174 g/mol | RDKit | |
| 192.053492116 g/mol | RDKit | |
| 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 |
| LogP | 1.2696999999999998 | RDKit |
| Molar Refractivity | 49.605000000000004 | RDKit |
