4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium

C8H11N2O2+ — CID 170919696

IUPAC4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium
SMILESCC1(C)CC(=O)C([N+]#N)C(=O)C1
InChIInChI=1S/C8H11N2O2/c1-8(2)3-5(11)7(10-9)6(12)4-8/h7H,3-4H2,1-2H3/q+1
InChIKeySLSQTKDIPZHTOF-UHFFFAOYSA-N
MW167.19 g/mol
LogP1.17
Rot. Bonds

About 4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium

4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium (PubChem CID 170919696) has the molecular formula C8H11N2O2+ and a molecular weight of 167.19 g/mol. Its IUPAC name is 4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium.

Molecular Properties

Compound Name4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium
PubChem CID170919696
Molecular FormulaC8H11N2O2+
Molecular Weight167.19 g/mol
Exact Mass167.08
IUPAC Name4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium
SMILESCC1(C)CC(=O)C([N+]#N)C(=O)C1
InChIInChI=1S/C8H11N2O2/c1-8(2)3-5(11)7(10-9)6(12)4-8/h7H,3-4H2,1-2H3/q+1
InChIKeySLSQTKDIPZHTOF-UHFFFAOYSA-N
XLogP1.17
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione
CID 12664449
2-azido-5,5-dimethylcyclohexane-1,3-dione
CID 132544840
2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione
CID 12021695
1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide
CID 3555444
5,5-dimethyl-2-(3-methylbutyl)cyclohexane-1,3-dione
CID 71332501
sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
CID 173414595
6,6-dimethylcyclohept-2-ene-1,4-dione
CID 70336025
bis(5,5-dimethylcyclohexane-1,3-dione);sulfane
CID 68519610
(1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
CID 101193344
2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione
CID 13180969
CID 70432707
CID 70432707
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 991037

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium?
The IUPAC name of 4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium (CID 170919696) is 4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium.
What is the SMILES notation for 4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium?
The canonical SMILES for 4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium is CC1(C)CC(=O)C([N+]#N)C(=O)C1.
What is the InChIKey of 4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium?
The InChIKey is SLSQTKDIPZHTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2O2/c1-8(2)3-5(11)7(10-9)6(12)4-8/h7H,3-4H2,1-2H3/q+1.
What are the key properties of 4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium?
4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium has a molecular weight of 167.19 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium is sourced from PubChem (CID 170919696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).