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7-Nitroindazole
CAS: 2942-42-9 | C7H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2942-42-9
Molecular Formula:
C7H5N3O2
Molecular Mass:
163.14 g/mol
Names and Synonyms:
7-Nitroindazole
1H-Indazole, 7-nitro-
7-Nitro-1H-indazole
7-Nitroindazole
NSC 72843
Identifiers:
SMILES:
O=[N+]([O-])c1cccc2c[nH]nc12
InChI:
InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)
Key Properties
Melting Point
186.5-187.5 °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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/7-Nitroindazole | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC=2C=NNC21 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=PQCAUHUKTBHUSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186.5-187.5 °C | CAS Common Chemistry |
| Name | 7-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 | 42.74810000000001 | RDKit |
