7-Nitroisoquinoline (13058-73-6)

The 7-Nitroisoquinoline, with the CAS registry number 13058-73-6, is also called isoquinoline, 7-nitro-. And the molecular formula of the chemical is C₉H₆N₂O₂.

The characteristics of 7-Nitroisoquinoline are as followings: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 11; (6)ACD/BCF (pH 7.4): 11; (7)ACD/KOC (pH 5.5): 195; (8)ACD/KOC (pH 7.4): 197; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.71 Å²; (13)Index of Refraction: 1.682; (14)Molar Refractivity: 48.732 cm³; (15)Molar Volume: 128.615 cm³; (16)Polarizability: 19.319×10^-24cm³; (17)Surface Tension: 61.888 dyne/cm; (18)Density: 1.354 g/cm³; (19)Flash Point: 167.485 °C; (20)Enthalpy of Vaporization: 57.463 kJ/mol; (21)Boiling Point: 353.325 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1cc2cnccc2cc1
(2)InChI: InChI=1/C9H6N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-6H
(3)InChIKey: NYHHIPIPUVLUFF-UHFFFAOYAY