cyclohexane-1,2,3-trione

C6H6O3 — CID 10953502

IUPACcyclohexane-1,2,3-trione
SMILESO=C1CCCC(=O)C1=O
InChIInChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3H2
InChIKeySUEVWEWAIVZWCQ-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.12
Rot. Bonds

About cyclohexane-1,2,3-trione

cyclohexane-1,2,3-trione (PubChem CID 10953502) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is cyclohexane-1,2,3-trione.

Molecular Properties

Compound Namecyclohexane-1,2,3-trione
PubChem CID10953502
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Namecyclohexane-1,2,3-trione
SMILESO=C1CCCC(=O)C1=O
InChIInChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3H2
InChIKeySUEVWEWAIVZWCQ-UHFFFAOYSA-N
XLogP-0.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-1,2,3-trione?
The IUPAC name of cyclohexane-1,2,3-trione (CID 10953502) is cyclohexane-1,2,3-trione.
What is the SMILES notation for cyclohexane-1,2,3-trione?
The canonical SMILES for cyclohexane-1,2,3-trione is O=C1CCCC(=O)C1=O.
What is the InChIKey of cyclohexane-1,2,3-trione?
The InChIKey is SUEVWEWAIVZWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3H2.
What are the key properties of cyclohexane-1,2,3-trione?
cyclohexane-1,2,3-trione has a molecular weight of 126.11 g/mol, XLogP of -0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2,3-trione is sourced from PubChem (CID 10953502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).