Name: 7-IODO-INDOLE-2,3-DIONE
SKU: 20780-78-3

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Basic Information

Molecular Structure:
CAS No.:	20780-78-3
Name:	7-IODO-INDOLE-2,3-DIONE
Article Data:	15

Formula:	C₈H₄INO₂
Molecular Weight:	273.03
Synonyms:	Indole-2,3-dione,7-iodo- (8CI);Isatin, 7-iodo- (6CI);7-Iodo-1H-indole-2,3-dione;7-Iodoindoline-2,3-dione;7-Iodoisatin;
Density:	2.106g/cm³
Melting Point:	209℃
PSA:	46.17000
LogP:	1.56400

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Specification

The 1H-Indole-2,3-dione,7-iodo-, with CAS registry number 20780-78-3, has the systematic name of 7-iodo-1H-indole-2,3-dione. Besides this, it is also called 7-Iodo-Indole-2,3-Dione. And the chemical formula of this chemical is C₈H₄INO₂.

Physical properties of 1H-Indole-2,3-dione,7-iodo-: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): 1.49; (5)ACD/BCF (pH 5.5): 8.18; (6)ACD/BCF (pH 7.4): 7.89; (7)ACD/KOC (pH 5.5): 156.61; (8)ACD/KOC (pH 7.4): 151.02; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.38 Å²; (13)Index of Refraction: 1.704; (14)Molar Refractivity: 50.33 cm³; (15)Molar Volume: 129.6 cm³; (16)Polarizability: 19.95×10^-24cm³; (17)Surface Tension: 62.8 dyne/cm; (18)Density: 2.106 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cccc2c1NC(=O)C2=O
(2)InChI: InChI=1/C8H4INO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
(3)InChIKey: RLGIFVDILDEIHL-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C8H4INO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
(5)Std. InChIKey: RLGIFVDILDEIHL-UHFFFAOYSA-N