4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

C12H6BrNO4 — CID 805754

IUPAC4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccco2)=NC1=Cc1ccc(Br)o1
InChIInChI=1S/C12H6BrNO4/c13-10-4-3-7(17-10)6-8-12(15)18-11(14-8)9-2-1-5-16-9/h1-6H
InChIKeyCHEKPOUFZVLABL-UHFFFAOYSA-N
MW308.09 g/mol
LogP2.98
Rot. Bonds2

About 4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (PubChem CID 805754) has the molecular formula C12H6BrNO4 and a molecular weight of 308.09 g/mol. Its IUPAC name is 4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
PubChem CID805754
Molecular FormulaC12H6BrNO4
Molecular Weight308.09 g/mol
Exact Mass306.95
IUPAC Name4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccco2)=NC1=Cc1ccc(Br)o1
InChIInChI=1S/C12H6BrNO4/c13-10-4-3-7(17-10)6-8-12(15)18-11(14-8)9-2-1-5-16-9/h1-6H
InChIKeyCHEKPOUFZVLABL-UHFFFAOYSA-N
XLogP2.98
TPSA64.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.09
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (CID 805754) is 4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is O=C1OC(c2ccco2)=NC1=Cc1ccc(Br)o1.
What is the InChIKey of 4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The InChIKey is CHEKPOUFZVLABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrNO4/c13-10-4-3-7(17-10)6-8-12(15)18-11(14-8)9-2-1-5-16-9/h1-6H.
What are the key properties of 4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one has a molecular weight of 308.09 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromofuran-2-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 805754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).