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Molecule
Nitisinone
CAS: 104206-65-7 · C14H10F3NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104206-65-7
- Molecular Formula
- C14H10F3NO5
- Molecular Mass
- 329.23 g/mol
Identifiers
CAS Registry Number
104206-65-7
SMILES
O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChI Key
OUBCNLGXQFSTLU-UHFFFAOYSA-N
InChI
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
Names and Synonyms
- Nitisinone Common Name
- 1,3-Cyclohexanedione, 2-[2-nitro-4-(trifluoromethyl)benzoyl]- Synonym
- 2-[2-Nitro-4-(trifluoromethyl)benzoyl]-1,3-cyclohexanedione Synonym
- Nitisinone Synonym
- SC 0735 Synonym
- Orfadin Synonym
- NTBC Synonym
- Nitisone Synonym
- Nityr Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.23 g/mol | CAS Common Chemistry |
| 329.2300000000001 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1N(=O)=O)C(F)(F)F)C2C(=O)CCCC2=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OUBCNLGXQFSTLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-142 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Nitisinone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 94.35 Ų | RDKit |
| 89.51 Ų | chempirical lib | |
| LogP | 2.7346000000000013 | RDKit |
| 2.7346 | RDKit | |
| Molar Refractivity | 69.7839 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 329.05110707999995 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 |
|---|
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.
External Resources
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MW = 329.23 g/mol. Edit any field — others recompute live.
