6-phenyloxane-2,4-dione

C11H10O3 — CID 558696

IUPAC6-phenyloxane-2,4-dione
SMILESO=C1CC(=O)OC(c2ccccc2)C1
InChIInChI=1S/C11H10O3/c12-9-6-10(14-11(13)7-9)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyGMVMWEIIGKRJBU-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.63
Rot. Bonds1

About 6-phenyloxane-2,4-dione

6-phenyloxane-2,4-dione (PubChem CID 558696) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 6-phenyloxane-2,4-dione.

Molecular Properties

Compound Name6-phenyloxane-2,4-dione
PubChem CID558696
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name6-phenyloxane-2,4-dione
SMILESO=C1CC(=O)OC(c2ccccc2)C1
InChIInChI=1S/C11H10O3/c12-9-6-10(14-11(13)7-9)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyGMVMWEIIGKRJBU-UHFFFAOYSA-N
XLogP1.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-phenyloxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-phenyloxane-2,4-dione?
The IUPAC name of 6-phenyloxane-2,4-dione (CID 558696) is 6-phenyloxane-2,4-dione.
What is the SMILES notation for 6-phenyloxane-2,4-dione?
The canonical SMILES for 6-phenyloxane-2,4-dione is O=C1CC(=O)OC(c2ccccc2)C1.
What is the InChIKey of 6-phenyloxane-2,4-dione?
The InChIKey is GMVMWEIIGKRJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c12-9-6-10(14-11(13)7-9)8-4-2-1-3-5-8/h1-5,10H,6-7H2.
What are the key properties of 6-phenyloxane-2,4-dione?
6-phenyloxane-2,4-dione has a molecular weight of 190.20 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyloxane-2,4-dione is sourced from PubChem (CID 558696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).