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Molecule
1-Methyl-5-Nitroindazole
CAS: 5228-49-9 · C8H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5228-49-9
- Molecular Formula
- C8H7N3O2
- Molecular Mass
- 177.16 g/mol
Identifiers
CAS Registry Number
5228-49-9
SMILES
Cn1ncc2cc([N+](=O)[O-])ccc21
InChI Key
JHPMRMBDPINHAV-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3O2/c1-10-8-3-2-7(11(12)13)4-6(8)5-9-10/h2-5H,1H3
Names and Synonyms
- 1-Methyl-5-Nitroindazole Systematic Name
- 1H-Indazole, 1-methyl-5-nitro- Synonym
- 1-Methyl-5-nitro-1H-indazole Synonym
- 1-Methyl-5-nitroindazole Synonym
- 5-Nitro-1-methylindazole Synonym
- NSC 131656 Synonym
- 1-Methyl-5-nitro-1H-benzopyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.163 g/mol | RDKit | |
| 178.171 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.959999999999994 Ų | RDKit |
| 60.96 Ų | RDKit | |
| 62.66 Ų | chempirical lib | |
| LogP | 1.4814999999999998 | RDKit |
| 1.4815 | RDKit | |
| Molar Refractivity | 47.36840000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 177.053826464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 177.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N3O2.
