2-azido-5,5-dimethylcyclohexane-1,3-dione

C8H11N3O2 — CID 132544840

IUPAC2-azido-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(N=[N+]=[N-])C(=O)C1
InChIInChI=1S/C8H11N3O2/c1-8(2)3-5(12)7(10-11-9)6(13)4-8/h7H,3-4H2,1-2H3
InChIKeyADXMYMVLJCXVGF-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.62
Rot. Bonds1

About 2-azido-5,5-dimethylcyclohexane-1,3-dione

2-azido-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 132544840) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-azido-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-azido-5,5-dimethylcyclohexane-1,3-dione
PubChem CID132544840
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name2-azido-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(N=[N+]=[N-])C(=O)C1
InChIInChI=1S/C8H11N3O2/c1-8(2)3-5(12)7(10-11-9)6(13)4-8/h7H,3-4H2,1-2H3
InChIKeyADXMYMVLJCXVGF-UHFFFAOYSA-N
XLogP1.62
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-azido-4,4-dimethyloxolan-2-one
CID 46737241
4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium
CID 170919696
2-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione
CID 12664449
2-azidoindene-1,3-dione
CID 154444714
cis-(2S,3S)-2-azido-3-deuterio-1,1-dimethylcyclopropane
CID 134983841
2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione
CID 12021695
CID 70432707
CID 70432707
2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7358621
cis-(3S,5R)-3,5-diazidocyclohexan-1-one
CID 118066035
2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 162420861
5,5-dimethyl-2-(3-methylbutyl)cyclohexane-1,3-dione
CID 71332501
1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide
CID 3555444

Frequently Asked Questions

What is the IUPAC name of 2-azido-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-azido-5,5-dimethylcyclohexane-1,3-dione (CID 132544840) is 2-azido-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-azido-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-azido-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(N=[N+]=[N-])C(=O)C1.
What is the InChIKey of 2-azido-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is ADXMYMVLJCXVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-8(2)3-5(12)7(10-11-9)6(13)4-8/h7H,3-4H2,1-2H3.
What are the key properties of 2-azido-5,5-dimethylcyclohexane-1,3-dione?
2-azido-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 181.19 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 132544840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).