Back to Search
Molecule
4-Nitro-1H-Indazole
CAS: 2942-40-7 · C7H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2942-40-7
- Molecular Formula
- C7H5N3O2
- Molecular Mass
- 163.14 g/mol
Identifiers
CAS Registry Number
2942-40-7
SMILES
O=[N+]([O-])c1cccc2n[nH]cc12
InChI Key
WBTVZVUYPVQEIF-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O2/c11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4H,(H,8,9)
Names and Synonyms
- 4-Nitro-1H-Indazole Synonym
- 1H-Indazole, 4-nitro- Synonym
- 4-Nitro-1H-indazole Synonym
- 4-Nitroindazole Synonym
- NSC 96892 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.14 g/mol | CAS Common Chemistry |
| 163.136 g/mol | RDKit | |
| 164.144 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=C2NN=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2/c11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WBTVZVUYPVQEIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202-203 °C | CAS Common Chemistry |
| Name | 4-Nitro-1H-indazole | 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 |
| 1.4711 | RDKit | |
| Molar Refractivity | 42.74810000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 163.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5N3O2.
