K3C

2-phenylcyclohexa-2,5-diene-1,4-dione

Created:	2022-09-06
Last modified:	2023-07-05

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1 entries where K3C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	6

2D diagram of K3C

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Chemical Component Summary
Name	2-phenylcyclohexa-2,5-diene-1,4-dione
Systematic Name (OpenEye OEToolkits)	2-phenylcyclohexa-2,5-diene-1,4-dione
Formula	C₁₂ H₈ O₂
Molecular Weight	184.191
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C1C=CC(=O)C(=C1)c2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2=CC(=O)C=CC2=O
Canonical SMILES	CACTVS	3.385	O=C1C=CC(=O)C(=C1)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2=CC(=O)C=CC2=O
InChI	InChI	1.06	InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
InChIKey	InChI	1.06	RLQZIECDMISZHS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	9688
ChEMBL	CHEMBL274117
CCDC/CSD	RAHQIC

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