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

C17H11NO3 — CID 66550928

IUPAC4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H11NO3/c18-10-11-5-7-12(8-6-11)15(19)9-16-13-3-1-2-4-14(13)17(20)21-16/h1-8,16H,9H2
InChIKeyHVLBRRXPNGRILU-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.04
Rot. Bonds3

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

4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile (PubChem CID 66550928) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile
PubChem CID66550928
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H11NO3/c18-10-11-5-7-12(8-6-11)15(19)9-16-13-3-1-2-4-14(13)17(20)21-16/h1-8,16H,9H2
InChIKeyHVLBRRXPNGRILU-UHFFFAOYSA-N
XLogP3.04
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile (CID 66550928) is 4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile is N#Cc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile?
The InChIKey is HVLBRRXPNGRILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3/c18-10-11-5-7-12(8-6-11)15(19)9-16-13-3-1-2-4-14(13)17(20)21-16/h1-8,16H,9H2.
What are the key properties of 4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile?
4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile has a molecular weight of 277.28 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 66550928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).