1H-Isoindole-1,3(2H)-dione,2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)- (741686-49-7)

The CAS register number of 2-(1H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-isoindole-1,3(2H)-dione is 741686-49-7. It also can be called as 1H-Isoindole-1,3(2H)-dione,2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)- and the systematic name about this chemical is 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-isoindole-1,3(2H)-dione. The molecular formula about this chemical is C₁₄H₈N₄O₂ and molecular weight is 264.24. It belongs to the Heterocycle.

Physical properties about 2-(1H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-isoindole-1,3(2H)-dione are: (1)ACD/LogP: 1.62; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 18; (5)ACD/KOC (pH 7.4): 18; (6)#H bond acceptors: 6; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 78.95Ų; (10)Index of Refraction: 1.796; (11)Molar Refractivity: 70.545 cm³; (12)Molar Volume: 165.652 cm³; (13)Polarizability: 27.966x10^-24cm³; (14)Surface Tension: 97.341 dyne/cm; (15)Enthalpy of Vaporization: 81.593 kJ/mol; (16)Boiling Point: 538.706 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4c1ccccc1C(=O)N4c2ncnc3c2ccn3
(2)InChI: InChI=1/C14H8N4O2/c19-13-8-3-1-2-4-9(8)14(20)18(13)12-10-5-6-15-11(10)16-7-17-12/h1-7H,(H,15,16,17)
(3)InChIKey: YSYAPIRTBKWOCS-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C14H8N4O2/c19-13-8-3-1-2-4-9(8)14(20)18(13)12-10-5-6-15-11(10)16-7-17-12/h1-7H,(H,15,16,17)
(5)Std. InChIKey: YSYAPIRTBKWOCS-UHFFFAOYSA-N