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Molecule
Tolcapone
CAS: 134308-13-7 · C14H11NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134308-13-7
- Molecular Formula
- C14H11NO5
- Molecular Mass
- 273.24 g/mol
Identifiers
CAS Registry Number
134308-13-7
SMILES
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChI Key
MIQPIUSUKVNLNT-UHFFFAOYSA-N
InChI
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
Names and Synonyms
- Tolcapone Synonym
- Methanone, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)- Synonym
- (3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone Synonym
- Ro 40-7592 Synonym
- Tolcapone Synonym
- 3,4-Dihydroxy-4′-methyl-5-nitrobenzophenone Synonym
- Tasmar Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.24 g/mol | CAS Common Chemistry |
| 273.24399999999997 g/mol | RDKit | |
| 273.244 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C)C2=CC(O)=C(O)C(=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MIQPIUSUKVNLNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-143 °C | CAS Common Chemistry |
| Name | Tolcapone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.67 Ų | RDKit |
| 95.83 Ų | chempirical lib | |
| LogP | 2.545420000000002 | RDKit |
| 2.5454 | RDKit | |
| Molar Refractivity | 71.03750000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 273.06372245200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 273.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H11NO5.
