2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile

C11H12N2O — CID 88835929

IUPAC2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile
SMILESC=CC/C(C=C(C#N)C#N)=C\OCC
InChIInChI=1S/C11H12N2O/c1-3-5-10(9-14-4-2)6-11(7-12)8-13/h3,6,9H,1,4-5H2,2H3/b10-9+
InChIKeyZVIMXOKXHUBURG-MDZDMXLPSA-N
MW188.23 g/mol
LogP2.46
Rot. Bonds5

About 2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile

2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile (PubChem CID 88835929) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile
PubChem CID88835929
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile
SMILESC=CC/C(C=C(C#N)C#N)=C\OCC
InChIInChI=1S/C11H12N2O/c1-3-5-10(9-14-4-2)6-11(7-12)8-13/h3,6,9H,1,4-5H2,2H3/b10-9+
InChIKeyZVIMXOKXHUBURG-MDZDMXLPSA-N
XLogP2.46
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile (CID 88835929) is 2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile is C=CC/C(C=C(C#N)C#N)=C\OCC.
What is the InChIKey of 2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile?
The InChIKey is ZVIMXOKXHUBURG-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H12N2O/c1-3-5-10(9-14-4-2)6-11(7-12)8-13/h3,6,9H,1,4-5H2,2H3/b10-9+.
What are the key properties of 2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile?
2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile has a molecular weight of 188.23 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(ethoxymethylidene)pent-4-enylidene]propanedinitrile is sourced from PubChem (CID 88835929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).