2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile

C14H8N2O — CID 854401

IUPAC2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccccc2)o1
InChIInChI=1S/C14H8N2O/c15-9-11(10-16)8-13-6-7-14(17-13)12-4-2-1-3-5-12/h1-8H
InChIKeyGBXQNRXVJPVKJY-UHFFFAOYSA-N
MW220.23 g/mol
LogP3.38
Rot. Bonds2

About 2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile

2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile (PubChem CID 854401) has the molecular formula C14H8N2O and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile
PubChem CID854401
Molecular FormulaC14H8N2O
Molecular Weight220.23 g/mol
Exact Mass220.06
IUPAC Name2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccccc2)o1
InChIInChI=1S/C14H8N2O/c15-9-11(10-16)8-13-6-7-14(17-13)12-4-2-1-3-5-12/h1-8H
InChIKeyGBXQNRXVJPVKJY-UHFFFAOYSA-N
XLogP3.38
TPSA60.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile 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-[(5-phenylfuran-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile (CID 854401) is 2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2ccccc2)o1.
What is the InChIKey of 2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile?
The InChIKey is GBXQNRXVJPVKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O/c15-9-11(10-16)8-13-6-7-14(17-13)12-4-2-1-3-5-12/h1-8H.
What are the key properties of 2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile?
2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile has a molecular weight of 220.23 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenylfuran-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 854401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).