ChemSpider 2D Image | (1S,8S,9S)-1-Acetyl-9-(1-piperidinyl)tricyclo[6.2.2.0~2,7~]dodeca-2,4,6,11-tetraene-9-carbonitrile | C20H22N2O

(1S,8S,9S)-1-Acetyl-9-(1-piperidinyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile

  • Molecular FormulaC20H22N2O
  • Average mass306.401 Da
  • Monoisotopic mass306.173218 Da
  • ChemSpider ID21178757

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,8S,9S)-1-Acetyl-9-(1-piperidinyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-carbonitril [German] [ACD/IUPAC Name]
(1S,8S,9S)-1-Acetyl-9-(1-piperidinyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile [ACD/IUPAC Name]
(1S,8S,9S)-1-Acétyl-9-(1-pipéridinyl)tricyclo[6.2.2.02,7]dodéca-2,4,6,11-tétraène-9-carbonitrile [French] [ACD/IUPAC Name]
1,4-Ethanonaphthalene-9-carbonitrile, 1-acetyl-1,4-dihydro-9-(1-piperidinyl)-, (1S,4S,9S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.9±28.7 °C
Index of Refraction: 1.620
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.56
ACD/KOC (pH 5.5): 835.47
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.49
ACD/KOC (pH 7.4): 854.32
Polar Surface Area: 44 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 254.3±5.0 cm3

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