cyclohexane-1,2-dione

C6H8O2 — CID 13006

IUPACcyclohexane-1,2-dione
SMILESO=C1CCCCC1=O
InChIInChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
InChIKeyOILAIQUEIWYQPH-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.70
Rot. Bonds

About cyclohexane-1,2-dione

cyclohexane-1,2-dione (PubChem CID 13006) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is cyclohexane-1,2-dione.

Molecular Properties

Compound Namecyclohexane-1,2-dione
PubChem CID13006
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Namecyclohexane-1,2-dione
SMILESO=C1CCCCC1=O
InChIInChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
InChIKeyOILAIQUEIWYQPH-UHFFFAOYSA-N
XLogP0.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2-dione?
The IUPAC name of cyclohexane-1,2-dione (CID 13006) is cyclohexane-1,2-dione.
What is the SMILES notation for cyclohexane-1,2-dione?
The canonical SMILES for cyclohexane-1,2-dione is O=C1CCCCC1=O.
What is the InChIKey of cyclohexane-1,2-dione?
The InChIKey is OILAIQUEIWYQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2.
What are the key properties of cyclohexane-1,2-dione?
cyclohexane-1,2-dione has a molecular weight of 112.13 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2-dione is sourced from PubChem (CID 13006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).