5E1

2-(3-bromophenyl)quinoline-4-carboxylic acid

Created:	2015-09-15
Last modified:	2016-07-20

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2 entries where 5E1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	17

2D diagram of 5E1

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Chemical Component Summary
Name	2-(3-bromophenyl)quinoline-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	2-(3-bromophenyl)quinoline-4-carboxylic acid
Formula	C₁₆ H₁₀ Br N O₂
Molecular Weight	328.16
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cccc(c1)c2cc(c3c(n2)cccc3)C(O)=O
SMILES	CACTVS	3.385	OC(=O)c1cc(nc2ccccc12)c3cccc(Br)c3
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(cc(n2)c3cccc(c3)Br)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1cc(nc2ccccc12)c3cccc(Br)c3
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(cc(n2)c3cccc(c3)Br)C(=O)O
InChI	InChI	1.03	InChI=1S/C16H10BrNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20)
InChIKey	InChI	1.03	KBIDGMKRLPPRNG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	673699

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