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2,3-Dimethyl-6-Nitro-2H-Indazole
CAS: 444731-73-1 | C9H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
444731-73-1
Molecular Formula:
C9H9N3O2
Molecular Mass:
191.19 g/mol
Names and Synonyms:
2,3-Dimethyl-6-Nitro-2H-Indazole
2,3-Dimethyl-6-nitro-2H-indazole
2,3-Dimethyl-6-nitroindazole
2H-Indazole, 2,3-dimethyl-6-nitro-
Identifiers:
SMILES:
Cc1c2ccc([N+](=O)[O-])cc2nn1C
InChI:
InChI=1S/C9H9N3O2/c1-6-8-4-3-7(12(13)14)5-9(8)10-11(6)2/h3-5H,1-2H3
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 | 191.19 g/mol | CAS Common Chemistry |
| 191.069476528 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2C(=NN(C2C)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N3O2/c1-6-8-4-3-7(12(13)14)5-9(8)10-11(6)2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JHGRUPGVUMAQQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dimethyl-6-nitro-2H-indazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.96 Ų | RDKit |
| LogP | 1.78992 | RDKit |
| Molar Refractivity | 52.10540000000002 | RDKit |
