Name: 6-METHOXY-2,3-DIOXYINDOLE
SKU: 52351-75-4

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Basic Information

Molecular Structure:
CAS No.:	52351-75-4
Name:	6-METHOXY-2,3-DIOXYINDOLE

Formula:	C₉H₇NO₃
Molecular Weight:	177.159
Synonyms:	Isatin,6-methoxy- (6CI);6-Methoxy-1H-indole-2,3-dione;6-Methoxyindoline-2,3-dione;6-Methoxyisatin;
Density:	1.346 g/cm³
Melting Point:	229-230 °C(Solv: water (7732-18-5))
PSA:	55.40000
LogP:	0.96800

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Specification

The 1H-Indole-2,3-dione,6-methoxy-, with the CAS registry number 52351-75-4, is also known as 6-methoxy-2,3-dihydro-1H-indole-2,3-dione. Its molecular formula is C₉H₇NO₃and its molecular weight is 165.15. Additionally, its IUPAC name is 6-methoxy-1H-indole-2,3-dione.

Other characteristics of the 1H-Indole-2,3-dione,6-methoxy- can be summarised as followings: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 0.81; (5)ACD/BCF (pH 5.5): 2.47; (6)ACD/BCF (pH 7.4): 2.45; (7)ACD/KOC (pH 5.5): 66.4; (8)ACD/KOC (pH 7.4): 65.88; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 44.1 cm³; (15)Molar Volume: 131.5 cm³; (16)Polarizability: 17.48×10^-24cm³; (17)Surface Tension: 49.9 dyne/cm; (18)Density: 1.346 g/cm³.

You can still convert the following datas into molecular structure:
1.SMILES: O=C2c1ccc(OC)cc1NC2=O
2.InChI: InChI=1/C9H7NO3/c1-13-5-2-3-6-7(4-5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
3.InChIKey: MOJHIZLOKWRPIS-UHFFFAOYAB