5-Iodoisatin - CAS 20780-76-1

Catalog:	BB016293
Product Name:	5-Iodoisatin
CAS:	20780-76-1
Synonyms:	5-iodo-1H-indole-2,3-dione

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Computed Properties

IUPAC Name:	5-iodo-1H-indole-2,3-dione
Description:	5-Iodoisatin (CAS# 20780-76-1) is a useful research chemical.
Molecular Weight:	273.03
Molecular Formula:	C8H4INO2
Canonical SMILES:	C1=CC2=C(C=C1I)C(=O)C(=O)N2
InChI:	InChI=1S/C8H4INO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
InChI Key:	OEUGDMOJQQLVAZ-UHFFFAOYSA-N
Density:	2.106 g/cm³
MDL:	MFCD00016899
LogP:	1.56400

Publication Number	Title	Priority Date
CN-111574426-A	Diamine monomer containing isoindigo structure and black polyimide synthesized from diamine monomer	20200527
CN-111233741-A	Method for preparing isoindigo compounds by organic catalytic self-condensation of isatin	20200304
CN-111233741-B	Method for preparing isoindigo compounds by organic catalytic self-condensation of isatin	20200304
WO-2021174745-A1	Method for preparing isoindigo compound by organic catalytic isatin self-condensation	20200304
WO-2021130515-A1	Structurally simplified diazonamide analogs as antimitotic agents	20191223

PMID	Publication Date	Title	Journal
21838297	20110928	Chemical synthesis, in vitro acetohydroxyacid synthase (AHAS) inhibition, herbicidal activity, and computational studies of isatin derivatives	Journal of agricultural and food chemistry
20056518	20100301	QSAR study of isatin analogues as in vitro anti-cancer agents	European journal of medicinal chemistry
21581078	20081031	1-(3-Chloro-benz-yl)-5-iodo-indoline-2,3-dione	Acta crystallographica. Section E, Structure reports online
19707325	20070601	Biological targets for isatin and its analogues: Implications for therapy	Biologics : targets & therapy
17378546	20070419	Selective inhibition of carboxylesterases by isatins, indole-2,3-diones	Journal of medicinal chemistry

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Related Functional Groups

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Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate
[6960-46-9]
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[1477-50-5]
Indole-2-carboxylic acid

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GHS Hazard Statement:	H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	272.92868
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	272.92868
Rotatable Bond Count:	0
Topological Polar Surface Area:	46.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5