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Molecule
3-Nitropyrazole
CAS: 26621-44-3 · C3H3N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26621-44-3
- Molecular Formula
- C3H3N3O2
- Molecular Mass
- 113.08 g/mol
Identifiers
CAS Registry Number
26621-44-3
SMILES
O=[N+]([O-])c1cc[nH]n1
InChI Key
MZRUFMBFIKGOAL-UHFFFAOYSA-N
InChI
InChI=1S/C3H3N3O2/c7-6(8)3-1-2-4-5-3/h1-2H,(H,4,5)
Names and Synonyms
- 3-Nitropyrazole Synonym
- 1H-Pyrazole, 3-nitro- Synonym
- Pyrazole, 3-nitro- Synonym
- 3-Nitro-1H-pyrazole Synonym
- 3-Nitropyrazole Synonym
- 5-Nitropyrazole Synonym
- 5-Nitro-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.08 g/mol | CAS Common Chemistry |
| 113.076 g/mol | RDKit | |
| 114.084 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=NNC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N3O2/c7-6(8)3-1-2-4-5-3/h1-2H,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=MZRUFMBFIKGOAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Nitropyrazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.82 Ų | RDKit |
| LogP | 0.3178999999999999 | RDKit |
| 0.3179 | RDKit | |
| Molar Refractivity | 25.242099999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 113.022526336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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
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MW = 113.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3N3O2.
