KJU

6-chloro-2H-1,4-benzoxazin-3(4H)-one

Created:	2015-02-12
Last modified:	2015-05-13

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1 entries where KJU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	6

2D diagram of KJU

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Chemical Component Summary
Name	6-chloro-2H-1,4-benzoxazin-3(4H)-one
Systematic Name (OpenEye OEToolkits)	6-chloranyl-4H-1,4-benzoxazin-3-one
Formula	C₈ H₆ Cl N O₂
Molecular Weight	183.592
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2ccc1OCC(=O)Nc1c2
SMILES	CACTVS	3.385	Clc1ccc2OCC(=O)Nc2c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1Cl)NC(=O)CO2
Canonical SMILES	CACTVS	3.385	Clc1ccc2OCC(=O)Nc2c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1Cl)NC(=O)CO2
InChI	InChI	1.03	InChI=1S/C8H6ClNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChIKey	InChI	1.03	OBPIPKQQNRACHV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	309259
CCDC/CSD	LOHVOU
COD	2220385

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