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Pyrrolo[3,4-c]pyrrole,octahydro- (5840-00-6)

Identification
Name:Pyrrolo[3,4-c]pyrrole,octahydro-
Synonyms:3,7-Diazabicyclo[3.3.0]octane;Octahydropyrrolo[3,4-r]pyrrole;
CAS:5840-00-6
Molecular Formula: C6H12N2
Molecular Weight: 112.17
InChI: InChI=1/C6H12N2/c1-5-2-8-4-6(5)3-7-1/h5-8H,1-4H2
Molecular Structure: (C6H12N2) 3,7-Diazabicyclo[3.3.0]octane;Octahydropyrrolo[3,4-r]pyrrole;
Properties
Density:0.975
Refractive index:1.476
Specification:

The systematic name of 3,7-Diazabicyclo[3.3.0]octane is octahydropyrrolo[3,4-c]pyrrole. With the CAS registry number 5840-00-6, it is also named as Pyrrolo[3,4-c]pyrrole,octahydro-. In addition, its molecular formula is C6H12N2 and its molecular weight is 112.17. 

The other characteristics of 3,7-Diazabicyclo[3.3.0]octane can be summarized as: (1)ACD/LogP: 0.16; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)H bond acceptors: 2; (8)H bond donors: 2; (9)Freely Rotating Bonds: 0; (10)Polar Surface Area: 24.06 Å2; (11)Index of Refraction: 1.476; (12)Molar Refractivity: 32.419 cm3; (13)Molar Volume: 115.017 cm3; (14)Polarizability: 12.852×10-24cm3; (15)Surface Tension: 32.494 dyne/cm; (16)Density: 0.975 g/cm3; (17)Flash Point: 90.185 °C; (18)Enthalpy of Vaporization: 43.002 kJ/mol; (19)Boiling Point: 193.822 °C at 760 mmHg; (20)Vapour Pressure: 0.456 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:C1NCC2CNCC12
(2)InChI:InChI=1/C6H12N2/c1-5-2-8-4-6(5)3-7-1/h5-8H,1-4H2
(3)InChIKey:QFCMBRXRVQRSSF-UHFFFAOYAF
(4)Std. InChI:InChI=1S/C6H12N2/c1-5-2-8-4-6(5)3-7-1/h5-8H,1-4H2
(5)Std. InChIKey:QFCMBRXRVQRSSF-UHFFFAOYSA-N

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