TB3

(2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid

Created:	2023-05-09
Last modified:	2023-06-14

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1 entries where TB3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	6

2D diagram of TB3

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Chemical Component Summary
Name	(2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid
Systematic Name (OpenEye OEToolkits)	(~{Z})-4-[(4-bromanyl-2-chloranyl-phenyl)amino]-4-oxidanylidene-but-2-enoic acid
Formula	C₁₀ H₇ Br Cl N O₃
Molecular Weight	304.524
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cc(Cl)c(NC(=O)\C=C/C(=O)O)cc1
SMILES	CACTVS	3.385	OC(=O)C=CC(=O)Nc1ccc(Br)cc1Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Br)Cl)NC(=O)C=CC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)\C=C/C(=O)Nc1ccc(Br)cc1Cl
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Br)Cl)NC(=O)/C=C\C(=O)O
InChI	InChI	1.06	InChI=1S/C10H7BrClNO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3-
InChIKey	InChI	1.06	ARCZKZYKNUNGNI-ARJAWSKDSA-N

Related Resource References

Resource Name	Reference
PubChem	70198201

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