1H-Pyrrole-2-carboxylicacid, 5-cyano-, ethyl ester (21635-99-4)

The Ethyl 5-cyano-1H-pyrrole-2-carboxylate, with the CAS registry number 21635-99-4, is also known as 5-Cyano-1H-pyrrole-2-carboxylic acid ethyl ester. It belongs to the product category of Glycinescaffold. This chemical's molecular formula is C₈H₈N₂O₂ and formula weight is 164.16. What's more, its systematic name is called ethyl 5-cyano-1H-pyrrole-2-carboxylate.

Physical properties of Ethyl 5-cyano-1H-pyrrole-2-carboxylate: (1)ACD/LogP: 2.29; (2)ACD/LogD (pH 5.5): 2.29; (3)ACD/LogD (pH 7.4): 2.29; (4)#H bond acceptors: 4; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 3; (7)Polar Surface Area: 65.88 Å²; (8)Index of Refraction: 1.532; (9)Molar Refractivity: 40.98 cm³; (10)Molar Volume: 132.2 cm³; (11)Surface Tension: 53.8 dyne/cm; (12)Density: 1.24 g/cm³; (13)Flash Point: 152.7 °C; (14)Enthalpy of Vaporization: 57.14 kJ/mol; (15)Boiling Point: 328.9 °C at 760 mmHg; (16)Vapour Pressure: 0.000183 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(n1)C(=O)OCC
(2)InChI: InChI=1/C8H8N2O2/c1-2-12-8(11)7-4-3-6(5-9)10-7/h3-4,10H,2H2,1H3
(3)InChIKey: OTHVTCUDJVHQDP-UHFFFAOYAF