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

C12H6BrNO4 — CID 5409061

IUPAC(4E)-2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Br)o2)=N/C1=C/c1ccco1
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/b8-6+
InChIKeyLFILOQXYARJVFP-SOFGYWHQSA-N
MW308.09 g/mol
LogP2.98
Rot. Bonds2

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

(4E)-2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 5409061) has the molecular formula C12H6BrNO4 and a molecular weight of 308.09 g/mol. Its IUPAC name is (4E)-2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
PubChem CID5409061
Molecular FormulaC12H6BrNO4
Molecular Weight308.09 g/mol
Exact Mass306.95
IUPAC Name(4E)-2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Br)o2)=N/C1=C/c1ccco1
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/b8-6+
InChIKeyLFILOQXYARJVFP-SOFGYWHQSA-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 (4E)-2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one (CID 5409061) is (4E)-2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(c2ccc(Br)o2)=N/C1=C/c1ccco1.
What is the InChIKey of (4E)-2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is LFILOQXYARJVFP-SOFGYWHQSA-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/b8-6+.
What are the key properties of (4E)-2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
(4E)-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 (4E)-2-(5-bromofuran-2-yl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 5409061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).