Back to Search
6-Nitroindazole
CAS: 7597-18-4 | C7H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7597-18-4
Molecular Formula:
C7H5N3O2
Molecular Mass:
163.14 g/mol
Names and Synonyms:
6-Nitroindazole
6-Nitroisoindazole
1H-Indazole, 6-nitro-
Indazole, 6-nitro-
6-Nitro-1H-indazole
6-Nitroindazole
NSC 35066
NSC 56816
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2c[nH]nc2c1
InChI:
InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)
Key Properties
Melting Point
181 °C
CAS Common Chemistry
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 | 163.14 g/mol | CAS Common Chemistry |
| 163.13599999999997 g/mol | RDKit | |
| 163.0381764 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2C=NNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ORZRMRUXSPNQQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | 6-Nitroindazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.4710999999999999 | RDKit |
| Molar Refractivity | 42.748100000000015 | RDKit |
