5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione

C15H12O3 — CID 54228375

IUPAC5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C3CC4C=CC3C4)ccc21
InChIInChI=1S/C15H12O3/c16-14-11-4-3-10(7-13(11)15(17)18-14)12-6-8-1-2-9(12)5-8/h1-4,7-9,12H,5-6H2
InChIKeyQHLVXDNHAIPZFX-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.68
Rot. Bonds1

About 5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione

5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione (PubChem CID 54228375) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione
PubChem CID54228375
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C3CC4C=CC3C4)ccc21
InChIInChI=1S/C15H12O3/c16-14-11-4-3-10(7-13(11)15(17)18-14)12-6-8-1-2-9(12)5-8/h1-4,7-9,12H,5-6H2
InChIKeyQHLVXDNHAIPZFX-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione (CID 54228375) is 5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C3CC4C=CC3C4)ccc21.
What is the InChIKey of 5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione?
The InChIKey is QHLVXDNHAIPZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c16-14-11-4-3-10(7-13(11)15(17)18-14)12-6-8-1-2-9(12)5-8/h1-4,7-9,12H,5-6H2.
What are the key properties of 5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione?
5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione has a molecular weight of 240.26 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 54228375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).