2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile

C11H6N4O — CID 826672

IUPAC2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/c1cc(C#N)c(N)o1
InChIInChI=1S/C11H6N4O/c12-5-8(6-13)2-1-3-10-4-9(7-14)11(15)16-10/h1-4H,15H2/b3-1+
InChIKeyBCTKTBOSNGKAEA-HNQUOIGGSA-N
MW210.20 g/mol
LogP1.72
Rot. Bonds2

About 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile

2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile (PubChem CID 826672) has the molecular formula C11H6N4O and a molecular weight of 210.20 g/mol. Its IUPAC name is 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile
PubChem CID826672
Molecular FormulaC11H6N4O
Molecular Weight210.20 g/mol
Exact Mass210.05
IUPAC Name2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/c1cc(C#N)c(N)o1
InChIInChI=1S/C11H6N4O/c12-5-8(6-13)2-1-3-10-4-9(7-14)11(15)16-10/h1-4H,15H2/b3-1+
InChIKeyBCTKTBOSNGKAEA-HNQUOIGGSA-N
XLogP1.72
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]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-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile (CID 826672) is 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile is N#CC(C#N)=C/C=C/c1cc(C#N)c(N)o1.
What is the InChIKey of 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile?
The InChIKey is BCTKTBOSNGKAEA-HNQUOIGGSA-N. The full InChI is InChI=1S/C11H6N4O/c12-5-8(6-13)2-1-3-10-4-9(7-14)11(15)16-10/h1-4H,15H2/b3-1+.
What are the key properties of 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile?
2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile has a molecular weight of 210.20 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 826672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).