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3-Nitro-5-(Trifluoromethyl)-2(1H)-Pyridinone
CAS: 33252-64-1 | C6H3F3N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33252-64-1
Molecular Formula:
C6H3F3N2O3
Molecular Mass:
208.10 g/mol
Names and Synonyms:
3-Nitro-5-(Trifluoromethyl)-2(1H)-Pyridinone
2(1H)-Pyridinone, 3-nitro-5-(trifluoromethyl)-
2(1H)-Pyridone, 3-nitro-5-(trifluoromethyl)-
3-Nitro-5-(trifluoromethyl)-2(1H)-pyridinone
3-Nitro-5-(trifluoromethyl)-2-pyridone
2-Hydroxy-3-nitro-5-(trifluoromethyl)pyridine
3-Nitro-5-(trifluoromethyl)-2-pyridinol
3-Nitro-5-(trifluoromethyl)-1H-pyridin-2-one
3-Nitro-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
Identifiers:
SMILES:
O=[N+]([O-])c1cc(C(F)(F)F)cnc1O
InChI:
InChI=1S/C6H3F3N2O3/c7-6(8,9)3-1-4(11(13)14)5(12)10-2-3/h1-2H,(H,10,12)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 208.10 g/mol | CAS Common Chemistry |
| 208.095 g/mol | RDKit | |
| 208.009576616 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(C=C1N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F3N2O3/c7-6(8,9)3-1-4(11(13)14)5(12)10-2-3/h1-2H,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JYXKHKBZLLIWEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Nitro-5-(trifluoromethyl)-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.26 Ų | RDKit |
| LogP | 1.7142 | RDKit |
| Molar Refractivity | 37.558200000000014 | RDKit |
