ChemSpider 2D Image | Opicapone | C15H10Cl2N4O6

Opicapone

  • Molecular FormulaC15H10Cl2N4O6
  • Average mass413.169 Da
  • Monoisotopic mass411.997742 Da
  • ChemSpider ID58145200

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4Z)-4-[3-(2,5-Dichlor-4,6-dimethyl-1-oxido-3-pyridinyl)-1,2,4-oxadiazol-5(2H)-yliden]-2-hydroxy-6-nitro-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(4Z)-4-[3-(2,5-Dichloro-4,6-dimethyl-1-oxido-3-pyridinyl)-1,2,4-oxadiazol-5(2H)-ylidene]-2-hydroxy-6-nitro-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
(4Z)-4-[3-(2,5-Dichloro-4,6-diméthyl-1-oxydo-3-pyridinyl)-1,2,4-oxadiazol-5(2H)-ylidène]-2-hydroxy-6-nitro-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,5-Cyclohexadien-1-one, 4-[3-(2,5-dichloro-4,6-dimethyl-1-oxido-3-pyridinyl)-1,2,4-oxadiazol-5(2H)-ylidene]-2-hydroxy-6-nitro-, (4Z)- [ACD/Index Name]
Opicapone [INN] [Wiki]
(4Z)-4-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-2H-1,2,4-oxadiazol-5-ylidene]-2-hydroxy-6-nitrocyclohexa-2,5-dien-1-one
BIA 9-1067
compound 37d [PMID: 20334432]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 478.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 243.0±31.5 °C
Index of Refraction: 1.741
Molar Refractivity: 92.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.69
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 71.7±7.0 dyne/cm
Molar Volume: 229.3±7.0 cm3

Click to predict properties on the Chemicalize site


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