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

C12H8N4O — CID 5452265

IUPAC2-[(E)-3-(5-amino-4-cyanofuran-2-yl)but-2-enylidene]propanedinitrile
SMILESC/C(=C\C=C(C#N)C#N)c1cc(C#N)c(N)o1
InChIInChI=1S/C12H8N4O/c1-8(2-3-9(5-13)6-14)11-4-10(7-15)12(16)17-11/h2-4H,16H2,1H3/b8-2+
InChIKeyKWNHPLRWRWAJHX-KRXBUXKQSA-N
MW224.22 g/mol
LogP2.11
Rot. Bonds2

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

2-[(E)-3-(5-amino-4-cyanofuran-2-yl)but-2-enylidene]propanedinitrile (PubChem CID 5452265) has the molecular formula C12H8N4O and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)but-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-(5-amino-4-cyanofuran-2-yl)but-2-enylidene]propanedinitrile
PubChem CID5452265
Molecular FormulaC12H8N4O
Molecular Weight224.22 g/mol
Exact Mass224.07
IUPAC Name2-[(E)-3-(5-amino-4-cyanofuran-2-yl)but-2-enylidene]propanedinitrile
SMILESC/C(=C\C=C(C#N)C#N)c1cc(C#N)c(N)o1
InChIInChI=1S/C12H8N4O/c1-8(2-3-9(5-13)6-14)11-4-10(7-15)12(16)17-11/h2-4H,16H2,1H3/b8-2+
InChIKeyKWNHPLRWRWAJHX-KRXBUXKQSA-N
XLogP2.11
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)but-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)but-2-enylidene]propanedinitrile (CID 5452265) is 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)but-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)but-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)but-2-enylidene]propanedinitrile is C/C(=C\C=C(C#N)C#N)c1cc(C#N)c(N)o1.
What is the InChIKey of 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)but-2-enylidene]propanedinitrile?
The InChIKey is KWNHPLRWRWAJHX-KRXBUXKQSA-N. The full InChI is InChI=1S/C12H8N4O/c1-8(2-3-9(5-13)6-14)11-4-10(7-15)12(16)17-11/h2-4H,16H2,1H3/b8-2+.
What are the key properties of 2-[(E)-3-(5-amino-4-cyanofuran-2-yl)but-2-enylidene]propanedinitrile?
2-[(E)-3-(5-amino-4-cyanofuran-2-yl)but-2-enylidene]propanedinitrile has a molecular weight of 224.22 g/mol, XLogP of 2.11, 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)but-2-enylidene]propanedinitrile is sourced from PubChem (CID 5452265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).