2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one

C12H6BrNO4 — CID 3103393

IUPAC2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Br)o2)=NC1=Cc1ccco1
InChIInChI=1S/C12H6BrNO4/c13-10-4-3-9(17-10)11-14-8(12(15)18-11)6-7-2-1-5-16-7/h1-6H
InChIKeyLFILOQXYARJVFP-UHFFFAOYSA-N
MW308.09 g/mol
LogP2.98
Rot. Bonds2

About 2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one

2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 3103393) has the molecular formula C12H6BrNO4 and a molecular weight of 308.09 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
PubChem CID3103393
Molecular FormulaC12H6BrNO4
Molecular Weight308.09 g/mol
Exact Mass306.95
IUPAC Name2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Br)o2)=NC1=Cc1ccco1
InChIInChI=1S/C12H6BrNO4/c13-10-4-3-9(17-10)11-14-8(12(15)18-11)6-7-2-1-5-16-7/h1-6H
InChIKeyLFILOQXYARJVFP-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 2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of 2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one (CID 3103393) is 2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for 2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(c2ccc(Br)o2)=NC1=Cc1ccco1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is LFILOQXYARJVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrNO4/c13-10-4-3-9(17-10)11-14-8(12(15)18-11)6-7-2-1-5-16-7/h1-6H.
What are the key properties of 2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-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 2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 3103393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).