ChemSpider 2D Image | (3S,4R)-3-Hydroxy-2,2-dimethyl-4-[2-oxo(4,4,5,5-~2~H_4_)-1-pyrrolidinyl]-6-chromanecarbonitrile | C16H14D4N2O3

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[2-oxo(4,4,5,5-2H4)-1-pyrrolidinyl]-6-chromanecarbonitrile

  • Molecular FormulaC16H14D4N2O3
  • Average mass290.350 Da
  • Monoisotopic mass290.156860 Da
  • ChemSpider ID58783225

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[2-oxo(4,4,5,5-2H4)-1-pyrrolidinyl]-6-chromancarbonitril [German] [ACD/IUPAC Name]
(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[2-oxo(4,4,5,5-2H4)-1-pyrrolidinyl]-6-chromanecarbonitrile [ACD/IUPAC Name]
(3S,4R)-3-Hydroxy-2,2-diméthyl-4-[2-oxo(4,4,5,5-2H4)-1-pyrrolidinyl]-6-chromanecarbonitrile [French] [ACD/IUPAC Name]
2H-1-Benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-(5-oxo-1-pyrrolidinyl-2,2,3,3-d4)-, (3S,4R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 482.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 245.5±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 76.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.15
ACD/KOC (pH 5.5): 220.09
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.15
ACD/KOC (pH 7.4): 220.08
Polar Surface Area: 74 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 218.1±5.0 cm3

Click to predict properties on the Chemicalize site


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