5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile

C12H5BrN2O2 — CID 116859112

IUPAC5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile
SMILESN#Cc1noc(-c2coc3ccccc23)c1Br
InChIInChI=1S/C12H5BrN2O2/c13-11-9(5-14)15-17-12(11)8-6-16-10-4-2-1-3-7(8)10/h1-4,6H
InChIKeyYOGAODWSTMWXAF-UHFFFAOYSA-N
MW289.09 g/mol
LogP3.72
Rot. Bonds1

About 5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile

5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile (PubChem CID 116859112) has the molecular formula C12H5BrN2O2 and a molecular weight of 289.09 g/mol. Its IUPAC name is 5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile
PubChem CID116859112
Molecular FormulaC12H5BrN2O2
Molecular Weight289.09 g/mol
Exact Mass287.95
IUPAC Name5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile
SMILESN#Cc1noc(-c2coc3ccccc23)c1Br
InChIInChI=1S/C12H5BrN2O2/c13-11-9(5-14)15-17-12(11)8-6-16-10-4-2-1-3-7(8)10/h1-4,6H
InChIKeyYOGAODWSTMWXAF-UHFFFAOYSA-N
XLogP3.72
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile?
The IUPAC name of 5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile (CID 116859112) is 5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile is N#Cc1noc(-c2coc3ccccc23)c1Br.
What is the InChIKey of 5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile?
The InChIKey is YOGAODWSTMWXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrN2O2/c13-11-9(5-14)15-17-12(11)8-6-16-10-4-2-1-3-7(8)10/h1-4,6H.
What are the key properties of 5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile?
5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile has a molecular weight of 289.09 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 116859112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).