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2-Azabicyclo[2.2.1]hept-5-en-3-one,2-acetyl-, (1R,4S)- (189098-29-1)

Identification
Name:2-Azabicyclo[2.2.1]hept-5-en-3-one,2-acetyl-, (1R,4S)-
Synonyms:2-Azabicyclo[2.2.1]hept-5-en-3-one,2-acetyl-, (1R)-;
CAS:189098-29-1
Molecular Formula: C8H9NO2
Molecular Weight: 151.16256
InChI: InChI=1/C8H9NO2/c1-5(10)9-7-3-2-6(4-7)8(9)11/h2-3,6-7H,4H2,1H3
Molecular Structure: (C8H9NO2) 2-Azabicyclo[2.2.1]hept-5-en-3-one,2-acetyl-, (1R)-;
Properties
Density:1.288 g/cm3
Refractive index:1.565
Water Solubility:at 25 deg C (mg/L): 1.868e+005 in water
Solubility:at 25 deg C (mg/L): 1.868e+005 in water
Specification:

The (6R,7S)-2-Acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one, with cas registry number 189098-29-1, belongs to the following product categories: ACETYLGROUP. It has the systematic name of 2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one. And it is also named 2-azabicyclo[2.2.1]hept-5-en-3-one, 2-acetyl-.

Physical properties about this chemical are: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.2; (8)ACD/KOC (pH 7.4): 34.2; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.38 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 38.22 cm3; (15)Molar Volume: 117.3 cm3; (16)Polarizability: 15.15×10-24cm3; (17)Surface Tension: 49.7 dyne/cm; (18)Enthalpy of Vaporization: 52.68 kJ/mol; (19)Vapour Pressure: 0.00246 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(OC)c1ccccc1
(2)InChI: InChI=1/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)
(3)InChIKey: DIWVBIXQCNRCFE-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)
(5)Std. InChIKey: DIWVBIXQCNRCFE-UHFFFAOYSA-N

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