| Specification: |
This chemical is called 6-Methoxy-1H-indole-3-carbonitrile, and it can also be named as 1H-indole-3-carbonitrile, 6-methoxy-. With the molecular formula of C10H8N2O, its molecular weight is 172.18. The CAS registry number of this chemical is 145692-57-5.
Other characteristics of the 6-Methoxy-1H-indole-3-carbonitrile can be summarised as followings:(1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 26.46; (6)ACD/BCF (pH 7.4): 26.46; (7)ACD/KOC (pH 5.5): 363.01; (8)ACD/KOC (pH 7.4): 363.01; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 48.81 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 49.16 cm3; (15)Molar Volume: 136.2 cm3; (16)Polarizability: 19.49×10-24cm3; (17)Surface Tension: 59 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 186.6 °C; (20)Enthalpy of Vaporization: 63.37 kJ/mol; (21)Boiling Point: 385 °C at 760 mmHg; (22)Vapour Pressure: 3.94E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc2c(c1)[nH]cc2C#N
(2)InChI: InChI=1/C10H8N2O/c1-13-8-2-3-9-7(5-11)6-12-10(9)4-8/h2-4,6,12H,1H3
(3)InChIKey: SLAJCUNVFURSMK-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C10H8N2O/c1-13-8-2-3-9-7(5-11)6-12-10(9)4-8/h2-4,6,12H,1H3
(5)Std. InChIKey: SLAJCUNVFURSMK-UHFFFAOYSA-N
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