2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile

C16H9NO2 — CID 138675407

IUPAC2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile
SMILESN#Cc1ccccc1/C=C1\Oc2ccccc2C1=O
InChIInChI=1S/C16H9NO2/c17-10-12-6-2-1-5-11(12)9-15-16(18)13-7-3-4-8-14(13)19-15/h1-9H/b15-9-
InChIKeyBOMRHOOCHJXDSZ-DHDCSXOGSA-N
MW247.25 g/mol
LogP3.17
Rot. Bonds1

About 2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile

2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile (PubChem CID 138675407) has the molecular formula C16H9NO2 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile
PubChem CID138675407
Molecular FormulaC16H9NO2
Molecular Weight247.25 g/mol
Exact Mass247.06
IUPAC Name2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile
SMILESN#Cc1ccccc1/C=C1\Oc2ccccc2C1=O
InChIInChI=1S/C16H9NO2/c17-10-12-6-2-1-5-11(12)9-15-16(18)13-7-3-4-8-14(13)19-15/h1-9H/b15-9-
InChIKeyBOMRHOOCHJXDSZ-DHDCSXOGSA-N
XLogP3.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]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 2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile?
The IUPAC name of 2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile (CID 138675407) is 2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile.
What is the SMILES notation for 2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile?
The canonical SMILES for 2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile is N#Cc1ccccc1/C=C1\Oc2ccccc2C1=O.
What is the InChIKey of 2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile?
The InChIKey is BOMRHOOCHJXDSZ-DHDCSXOGSA-N. The full InChI is InChI=1S/C16H9NO2/c17-10-12-6-2-1-5-11(12)9-15-16(18)13-7-3-4-8-14(13)19-15/h1-9H/b15-9-.
What are the key properties of 2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile?
2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile has a molecular weight of 247.25 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile is sourced from PubChem (CID 138675407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).