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Molecule
3-Nitro-5-(Trifluoromethyl)-2(1H)-Pyridinone
CAS: 33252-64-1 · C6H3F3N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33252-64-1
- Molecular Formula
- C6H3F3N2O3
- Molecular Mass
- 208.10 g/mol
Identifiers
CAS Registry Number
33252-64-1
SMILES
O=[N+]([O-])c1cc(C(F)(F)F)cnc1O
InChI Key
JYXKHKBZLLIWEV-UHFFFAOYSA-N
InChI
InChI=1S/C6H3F3N2O3/c7-6(8,9)3-1-4(11(13)14)5(12)10-2-3/h1-2H,(H,10,12)
Names and Synonyms
- 3-Nitro-5-(Trifluoromethyl)-2(1H)-Pyridinone Systematic Name
- 2(1H)-Pyridinone, 3-nitro-5-(trifluoromethyl)- Synonym
- 2(1H)-Pyridone, 3-nitro-5-(trifluoromethyl)- Synonym
- 3-Nitro-5-(trifluoromethyl)-2(1H)-pyridinone Synonym
- 3-Nitro-5-(trifluoromethyl)-2-pyridone Synonym
- 2-Hydroxy-3-nitro-5-(trifluoromethyl)pyridine Synonym
- 3-Nitro-5-(trifluoromethyl)-2-pyridinol Synonym
- 3-Nitro-5-(trifluoromethyl)-1H-pyridin-2-one Synonym
- 3-Nitro-5-(trifluoromethyl)-1,2-dihydropyridin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.10 g/mol | CAS Common Chemistry |
| 208.095 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 |
| 70.89 Ų | chempirical lib | |
| LogP | 1.7142 | RDKit |
| Molar Refractivity | 37.558200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 208.009576616 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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| 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.
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MW = 208.10 g/mol. Edit any field — others recompute live.
