1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione

C11H8O3 — CID 15647002

IUPAC1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1OC(=O)C2(c3ccccc3)CC12
InChIInChI=1S/C11H8O3/c12-9-8-6-11(8,10(13)14-9)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyVRVFLPPXIRCEOE-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.03
Rot. Bonds1

About 1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione

1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 15647002) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is 1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
PubChem CID15647002
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Name1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1OC(=O)C2(c3ccccc3)CC12
InChIInChI=1S/C11H8O3/c12-9-8-6-11(8,10(13)14-9)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyVRVFLPPXIRCEOE-UHFFFAOYSA-N
XLogP1.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione (CID 15647002) is 1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione is O=C1OC(=O)C2(c3ccccc3)CC12.
What is the InChIKey of 1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is VRVFLPPXIRCEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c12-9-8-6-11(8,10(13)14-9)7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of 1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione?
1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 188.18 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-oxabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 15647002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).