XX2

1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED

Created:	2006-10-05
Last modified:	2023-09-23

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1 entries where XX2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	15
Chiral Atom Count	0
Bond Count	15
Aromatic Bond Count	0

2D diagram of XX2

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Chemical Component Summary
Name	1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED
Systematic Name (OpenEye OEToolkits)	4-nitro-6-oxidanyl-cyclohexa-2,4-dien-1-one
Formula	C₆ H₄ N O₄
Molecular Weight	154.1
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=[N+]([O-])C1=CC(O)C(=O)C=C1
SMILES	CACTVS	3.385	O[C]1C=C(C=CC1=O)[N+]([O-])=O
SMILES	OpenEye OEToolkits	2.0.7	C1=CC(=O)[C](C=C1[N+](=O)[O-])O
Canonical SMILES	CACTVS	3.385	O[C]1C=C(C=CC1=O)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1=CC(=O)[C](C=C1[N+](=O)[O-])O
InChI	InChI	1.06	InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,6,9H/t6-/m1/s1
InChIKey	InChI	1.06	KJBVYJMPBKCQJZ-ZCFIWIBFSA-N

Related Resource References

Resource Name	Reference
PubChem	5360378

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