Found 2 results

Search term: XOMCUECONFZUOE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3S)-3-Methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one | C10H12N2O

(3S)-3-Methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID67966164

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-on [German] [ACD/IUPAC Name]
(3S)-3-Methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one [ACD/IUPAC Name]
(3S)-3-Méthyl-1,2,3,4-tétrahydro-5H-1,4-benzodiazépin-5-one [French] [ACD/IUPAC Name]
5H-1,4-Benzodiazepin-5-one, 1,2,3,4-tetrahydro-3-methyl-, (3S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 422.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 195.4±23.3 °C
Index of Refraction: 1.527
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.15
ACD/KOC (pH 5.5): 96.21
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.16
ACD/KOC (pH 7.4): 96.63
Polar Surface Area: 41 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 162.6±3.0 cm3

Click to predict properties on the Chemicalize site


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