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1-Methyl-5-Nitroindazole
CAS: 5228-49-9 | C8H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5228-49-9
Molecular Formula:
C8H7N3O2
Molecular Mass:
177.16 g/mol
Names and Synonyms:
1-Methyl-5-Nitroindazole
1H-Indazole, 1-methyl-5-nitro-
1-Methyl-5-nitro-1H-indazole
1-Methyl-5-nitroindazole
5-Nitro-1-methylindazole
NSC 131656
1-Methyl-5-nitro-1H-benzopyrazole
Identifiers:
SMILES:
Cn1ncc2cc([N+](=O)[O-])ccc21
InChI:
InChI=1S/C8H7N3O2/c1-10-8-3-2-7(11(12)13)4-6(8)5-9-10/h2-5H,1H3
Key Properties
Melting Point
109 °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 | 177.16 g/mol | CAS Common Chemistry |
| 177.163 g/mol | RDKit | |
| 177.053826464 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC2=C(C=NN2C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3O2/c1-10-8-3-2-7(11(12)13)4-6(8)5-9-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JHPMRMBDPINHAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | 1-Methyl-5-nitroindazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.959999999999994 Ų | RDKit |
| LogP | 1.4814999999999998 | RDKit |
| Molar Refractivity | 47.36840000000002 | RDKit |
