ChemSpider 2D Image | (4aR,9aS)-1-(1H-Benzimidazol-6-ylcarbonyl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine-6-carbonitrile | C21H18N4O

(4aR,9aS)-1-(1H-Benzimidazol-6-ylcarbonyl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine-6-carbonitrile

  • Molecular FormulaC21H18N4O
  • Average mass342.394 Da
  • Monoisotopic mass342.148071 Da
  • ChemSpider ID34951761

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aR,9aS)-1-(1H-Benzimidazol-6-ylcarbonyl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-6-carbonitril [German] [ACD/IUPAC Name]
(4aR,9aS)-1-(1H-Benzimidazol-6-ylcarbonyl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine-6-carbonitrile [ACD/IUPAC Name]
(4aR,9aS)-1-(1H-Benzimidazol-6-ylcarbonyl)-2,3,4,4a,9,9a-hexahydro-1H-indéno[2,1-b]pyridine-6-carbonitrile [French] [ACD/IUPAC Name]
1H-Indeno[2,1-b]pyridine-6-carbonitrile, 1-(1H-benzimidazol-6-ylcarbonyl)-2,3,4,4a,9,9a-hexahydro-, (4aR,9aS)- [ACD/Index Name]
US8497281, 174

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

Density: 1.4±0.1 g/cm3
Boiling Point: 647.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.3±31.5 °C
Index of Refraction: 1.721
Molar Refractivity: 97.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 28.21
ACD/KOC (pH 5.5): 354.46
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.89
ACD/KOC (pH 7.4): 451.09
Polar Surface Area: 73 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 78.4±5.0 dyne/cm
Molar Volume: 246.7±5.0 cm3

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