N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide

C14H17N3O4 — CID 163159253

IUPACN-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide
SMILESCC1(C)CC(=O)C(/N=N/c2cccc([NH+]([O-])O)c2)=C(O)C1
InChIInChI=1S/C14H17N3O4/c1-14(2)7-11(18)13(12(19)8-14)16-15-9-4-3-5-10(6-9)17(20)21/h3-6,17-18,20H,7-8H2,1-2H3/b16-15+
InChIKeyRMGQKATXBXLUOT-FOCLMDBBSA-N
MW291.31 g/mol
LogP2.33
Rot. Bonds3

About N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide

N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide (PubChem CID 163159253) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide
PubChem CID163159253
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide
SMILESCC1(C)CC(=O)C(/N=N/c2cccc([NH+]([O-])O)c2)=C(O)C1
InChIInChI=1S/C14H17N3O4/c1-14(2)7-11(18)13(12(19)8-14)16-15-9-4-3-5-10(6-9)17(20)21/h3-6,17-18,20H,7-8H2,1-2H3/b16-15+
InChIKeyRMGQKATXBXLUOT-FOCLMDBBSA-N
XLogP2.33
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,5-Dimethyl-2-[(3-nitro-phenyl)-hydrazono]-cyclohexane-1,3-dione
CID 135402405
2-(2-(4-Fluorophenyl)hydrazono)-5,5-dimethylcyclohexane-1,3-dione
CID 135506669
2-[(2-Fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135672295
2-[(3-Fluorophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135672296
5,5-Dimethyl-2-(phenylhydrazinylidene)cyclohexane-1,3-dione
CID 135443584
2-[(4-Iodophenyl)hydrazinylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 135418656
5,5-Dimethyl-2-[2-(4-nitrophenyl)hydrazinylidene]cyclohexane-1,3-dione
CID 135427618
5,5-Dimethyl-2-{[(2-nitrophenyl)amino]azamethylene}cyclohexane-1,3-dione
CID 135443884
3-Hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one
CID 135672283
N-hydroxy-3-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]benzeneamine oxide
CID 163128119
5,5-Dimethyl-2-[2-(3-nitrophenyl)hydrazinyl]-3-oxocyclohexen-1-olate
CID 163159254
N-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide
CID 163180357

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide (CID 163159253) is N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide is CC1(C)CC(=O)C(/N=N/c2cccc([NH+]([O-])O)c2)=C(O)C1.
What is the InChIKey of N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide?
The InChIKey is RMGQKATXBXLUOT-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-14(2)7-11(18)13(12(19)8-14)16-15-9-4-3-5-10(6-9)17(20)21/h3-6,17-18,20H,7-8H2,1-2H3/b16-15+.
What are the key properties of N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide?
N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide has a molecular weight of 291.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide is sourced from PubChem (CID 163159253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).