3-(1-benzofuran-2-yl)-3-oxopropanenitrile

C11H7NO2 — CID 21232

IUPAC3-(1-benzofuran-2-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cc2ccccc2o1
InChIInChI=1S/C11H7NO2/c12-6-5-9(13)11-7-8-3-1-2-4-10(8)14-11/h1-4,7H,5H2
InChIKeyGCABLKFGYPIVFC-UHFFFAOYSA-N
MW185.18 g/mol
LogP2.53
Rot. Bonds2

About 3-(1-benzofuran-2-yl)-3-oxopropanenitrile

3-(1-benzofuran-2-yl)-3-oxopropanenitrile (PubChem CID 21232) has the molecular formula C11H7NO2 and a molecular weight of 185.18 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-3-oxopropanenitrile
PubChem CID21232
Molecular FormulaC11H7NO2
Molecular Weight185.18 g/mol
Exact Mass185.05
IUPAC Name3-(1-benzofuran-2-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cc2ccccc2o1
InChIInChI=1S/C11H7NO2/c12-6-5-9(13)11-7-8-3-1-2-4-10(8)14-11/h1-4,7H,5H2
InChIKeyGCABLKFGYPIVFC-UHFFFAOYSA-N
XLogP2.53
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(1-benzofuran-2-yl)-3-oxopropanenitrile 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 3-(1-benzofuran-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(1-benzofuran-2-yl)-3-oxopropanenitrile (CID 21232) is 3-(1-benzofuran-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(1-benzofuran-2-yl)-3-oxopropanenitrile is N#CCC(=O)c1cc2ccccc2o1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-3-oxopropanenitrile?
The InChIKey is GCABLKFGYPIVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2/c12-6-5-9(13)11-7-8-3-1-2-4-10(8)14-11/h1-4,7H,5H2.
What are the key properties of 3-(1-benzofuran-2-yl)-3-oxopropanenitrile?
3-(1-benzofuran-2-yl)-3-oxopropanenitrile has a molecular weight of 185.18 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 21232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).