4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile

C15H9NO2 — CID 11310888

IUPAC4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile
SMILESN#Cc1ccc(C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C15H9NO2/c16-9-10-5-7-11(8-6-10)14-12-3-1-2-4-13(12)15(17)18-14/h1-8,14H
InChIKeyYOROEZCVRKNBIY-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.82
Rot. Bonds1

About 4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile

4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile (PubChem CID 11310888) has the molecular formula C15H9NO2 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile
PubChem CID11310888
Molecular FormulaC15H9NO2
Molecular Weight235.24 g/mol
Exact Mass235.06
IUPAC Name4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile
SMILESN#Cc1ccc(C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C15H9NO2/c16-9-10-5-7-11(8-6-10)14-12-3-1-2-4-13(12)15(17)18-14/h1-8,14H
InChIKeyYOROEZCVRKNBIY-UHFFFAOYSA-N
XLogP2.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile?
The IUPAC name of 4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile (CID 11310888) is 4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile.
What is the SMILES notation for 4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile?
The canonical SMILES for 4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile is N#Cc1ccc(C2OC(=O)c3ccccc32)cc1.
What is the InChIKey of 4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile?
The InChIKey is YOROEZCVRKNBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO2/c16-9-10-5-7-11(8-6-10)14-12-3-1-2-4-13(12)15(17)18-14/h1-8,14H.
What are the key properties of 4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile?
4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile has a molecular weight of 235.24 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile is sourced from PubChem (CID 11310888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).