3-Cyano-1H-pyrrole-2-carboxylic acid ethyl ester (7126-44-5)

The 3-Cyano-1H-pyrrole-2-carboxylic acid ethyl ester, with the CAS registry number 7126-44-5, has the systematic name of ethyl 3-cyano-1H-pyrrole-2-carboxylate. It belongs to the product category of Glycinescaffold. And the molecular formula of the chemical is C₈H₈N₂O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 17.42; (6)ACD/BCF (pH 7.4): 17.42; (7)ACD/KOC (pH 5.5): 269.16; (8)ACD/KOC (pH 7.4): 269.16; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 65.88 Å²; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 40.98 cm³; (15)Molar Volume: 132.2 cm³; (16)Polarizability: 16.24×10^-24cm³; (17)Surface Tension: 53.8 dyne/cm; (18)Density: 1.24 g/cm³; (19)Flash Point: 172.5 °C; (20)Enthalpy of Vaporization: 60.75 kJ/mol; (21)Boiling Point: 361.6 °C at 760 mmHg; (22)Vapour Pressure: 2.04E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)c1nccc1C#N
(2)InChI: InChI=1/C8H8N2O2/c1-2-12-8(11)7-6(5-9)3-4-10-7/h3-4,10H,2H2,1H3
(3)InChIKey: OSBMXQIJLZOLET-UHFFFAOYAK