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Molecule
Entacapone
CAS: 130929-57-6 · C14H15N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130929-57-6
- Molecular Formula
- C14H15N3O5
- Molecular Mass
- 305.29 g/mol
Identifiers
CAS Registry Number
130929-57-6
SMILES
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChI Key
JRURYQJSLYLRLN-BJMVGYQFSA-N
InChI
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
Names and Synonyms
- Entacapone Common Name
- 2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-, (2E)- Synonym
- 2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-, (E)- Synonym
- (2E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide Synonym
- Entacapone Synonym
- Comtan Synonym
- OR 611 Synonym
- (E)-Entacapone Synonym
- Entacom Synonym
- Parkicapone Synonym
- Comtess Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.29 g/mol | CAS Common Chemistry |
| Canonical SMILES | N#CC(=CC1=CC(O)=C(O)C(=C1)N(=O)=O)C(=O)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=JRURYQJSLYLRLN-BJMVGYQFSA-N | CAS Common Chemistry |
| Melting Point | 162-163 °C | CAS Common Chemistry |
| Name | Entacapone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 127.70000000000002 Ų | RDKit |
| 127.7 Ų | RDKit | |
| LogP | 1.7813800000000002 | RDKit |
| 1.7814 | RDKit | |
| Molar Refractivity | 77.94400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 305.10117058 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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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 = 305.29 g/mol. Edit any field — others recompute live.
