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1H-Indole-2,6-dicarboxylicacid, 2,6-dimethyl ester (881040-29-5)

Identification
Name:1H-Indole-2,6-dicarboxylicacid, 2,6-dimethyl ester
Synonyms:1H-Indole-2,6-dicarboxylicacid, dimethyl ester (9CI);
CAS:881040-29-5
Molecular Formula: C12H11NO4
Molecular Weight: 233.22
InChI: InChI=1/C12H11NO4/c1-16-11(14)8-4-3-7-5-10(12(15)17-2)13-9(7)6-8/h3-6,13H,1-2H3
Molecular Structure: (C12H11NO4) 1H-Indole-2,6-dicarboxylicacid, dimethyl ester (9CI);
Properties
Density:1.312 g/cm3
Refractive index:1.615
Specification:

The Dimethyl indole-2,6-dicarboxylate, with CAS registry number 881040-29-5, has the systematic name of dimethyl 1H-indole-2,6-dicarboxylate. And its IUPAC name is the same one. Besides this, it is also called 1H-indole-2,6-dicarboxylic acid, dimethyl ester. And the chemical formula of this chemical is C12H11NO4.

Physical properties of Dimethyl indole-2,6-dicarboxylate: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 50.85; (6)ACD/BCF (pH 7.4): 50.85; (7)ACD/KOC (pH 5.5): 579.41; (8)ACD/KOC (pH 7.4): 579.41; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.53 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 62.07 cm3; (15)Molar Volume: 177.6 cm3; (16)Polarizability: 24.6×10-24cm3; (17)Surface Tension: 53.4 dyne/cm; (18)Enthalpy of Vaporization: 65.1 kJ/mol; (19)Vapour Pressure: 1.3E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc2c(c1)nc(c2)C(=O)OC
(2)InChI: InChI=1/C12H11NO4/c1-16-11(14)8-4-3-7-5-10(12(15)17-2)13-9(7)6-8/h3-6,13H,1-2H3
(3)InChIKey: WBAMUOTUHSKBPC-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C12H11NO4/c1-16-11(14)8-4-3-7-5-10(12(15)17-2)13-9(7)6-8/h3-6,13H,1-2H3
(5)Std. InChIKey: WBAMUOTUHSKBPC-UHFFFAOYSA-N

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