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

C16H11NO2 — CID 10586691

IUPAC4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CC2C(=O)Oc3ccccc32)cc1
InChIInChI=1S/C16H11NO2/c17-10-12-7-5-11(6-8-12)9-14-13-3-1-2-4-15(13)19-16(14)18/h1-8,14H,9H2
InChIKeyOOCYFCPDWYZMMZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.80
Rot. Bonds2

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

4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile (PubChem CID 10586691) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile
PubChem CID10586691
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CC2C(=O)Oc3ccccc32)cc1
InChIInChI=1S/C16H11NO2/c17-10-12-7-5-11(6-8-12)9-14-13-3-1-2-4-15(13)19-16(14)18/h1-8,14H,9H2
InChIKeyOOCYFCPDWYZMMZ-UHFFFAOYSA-N
XLogP2.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile (CID 10586691) is 4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile is N#Cc1ccc(CC2C(=O)Oc3ccccc32)cc1.
What is the InChIKey of 4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile?
The InChIKey is OOCYFCPDWYZMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2/c17-10-12-7-5-11(6-8-12)9-14-13-3-1-2-4-15(13)19-16(14)18/h1-8,14H,9H2.
What are the key properties of 4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile?
4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile has a molecular weight of 249.27 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile is sourced from PubChem (CID 10586691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).