4-Bromoisatin

CAT: 0127-OR3606-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR3606-01Size:5 g

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CAS Number

20780-72-7

Synonyms

4-Bromo-1H-indole-2,3-dione, 4-Bromoindolin-2,3-dione

MDL Number

MFCD03618555

Purity

98%

Smiles

Brc1cccc2NC(=O)C(=O)c12

Chemical Information

4-Bromoisatin

4-Bromoisatin is a member of indoles. It has a role as an anticoronaviral agent.

CAS Number	20780-72-7
PubChem CID	4500012
IUPAC Name	4-bromo-1H-indole-2,3-dione
Molecular Formula	C8H4BrNO2
Molecular Weight	226.03
XLogP	1.4
Topological Polar Surface Area	46.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	241

SMILES

C1=CC2=C(C(=C1)Br)C(=O)C(=O)N2

InChI

InChI=1S/C8H4BrNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)

InChIKey

ITRAKBJPMLKWIW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20780-72-7

CID: 4500012

Formula: C8H4BrNO2

MW: 226.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	226.03
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	224.94254
Monoisotopic Mass	224.94254
Topological Polar Surface Area	46.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	241
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC408007-01	4-Fluoro-7-bromoisatin
OR3605-01	6-Bromoisatin
OR14358-01	7-Bromoisatin
OR28576	5-Bromoisatin
OR10273	5-bromoisatin, 3-thiosemicarbazide
OR400015-01	4-Bromoisatoic anhydride
OR400442	4-Cyano-5-bromoisatoic anhydride
PC5215	4,4,4,4',4',4'-Hexafluorovaline hydrochloride
PC6412	4,4,4-Trifluorobutyl 4,4,4-trifluorobutanoate
OR400005-01	6-Bromoisatoic anhydride

Catalog	Name
sc-261851A	4-Bromoisatin
FB19026-01	6-Bromoisatin
263217-01	5-Bromoisatin
KIA48734	5-bromoisatin, 3- (4-allylthiosemicarbazide)
sc-254903	7-Bromoisatin
B21760-01	5-Bromoisatin hemihydrate
B2860-10	6-Bromoisatin (6-Bromo-1H-indole-2,3-dione, 6-Bromoindole-2,3-dione, 6-Bromo Isatinic Anhydride, AKOS B018432)
HY-W099255-01	Ethyl 4,4,4,4',4',4'-hexafluoro-DL-valinate
25725310-01	4,4'-Sulfonyldiphenol (4,4'-Dihydroxydiphenylsulfone)
JXB85075-01	4,4,4-Trifluorobutanethioamide