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6-Chloro-5-Nitro-1H-Indazole
CAS: 101420-98-8 | C7H4ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101420-98-8
Molecular Formula:
C7H4ClN3O2
Molecular Mass:
197.58 g/mol
Names and Synonyms:
6-Chloro-5-Nitro-1H-Indazole
1H-Indazole, 6-chloro-5-nitro-
6-Chloro-5-nitro-1H-indazole
Identifiers:
SMILES:
O=[N+]([O-])c1cc2c[nH]nc2cc1Cl
InChI:
InChI=1S/C7H4ClN3O2/c8-5-2-6-4(3-9-10-6)1-7(5)11(12)13/h1-3H,(H,9,10)
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 | 197.58 g/mol | CAS Common Chemistry |
| 197.581 g/mol | RDKit | |
| 196.999204048 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=2C=NNC2C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClN3O2/c8-5-2-6-4(3-9-10-6)1-7(5)11(12)13/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=SXVCMKGCWGVSSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Chloro-5-nitro-1H-indazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.82 Ų | RDKit |
| LogP | 2.1245000000000003 | RDKit |
| Molar Refractivity | 47.758100000000006 | RDKit |
