2-[2-(ethoxymethylidene)butylidene]propanedinitrile

C10H12N2O — CID 54428448

IUPAC2-[2-(ethoxymethylidene)butylidene]propanedinitrile
SMILESCCOC=C(C=C(C#N)C#N)CC
InChIInChI=1S/C10H12N2O/c1-3-9(8-13-4-2)5-10(6-11)7-12/h5,8H,3-4H2,1-2H3
InChIKeyWFULQXYRUHKAGI-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.29
Rot. Bonds4

About 2-[2-(ethoxymethylidene)butylidene]propanedinitrile

2-[2-(ethoxymethylidene)butylidene]propanedinitrile (PubChem CID 54428448) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-[2-(ethoxymethylidene)butylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(ethoxymethylidene)butylidene]propanedinitrile
PubChem CID54428448
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-[2-(ethoxymethylidene)butylidene]propanedinitrile
SMILESCCOC=C(C=C(C#N)C#N)CC
InChIInChI=1S/C10H12N2O/c1-3-9(8-13-4-2)5-10(6-11)7-12/h5,8H,3-4H2,1-2H3
InChIKeyWFULQXYRUHKAGI-UHFFFAOYSA-N
XLogP2.29
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.29
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': 'polyene', 'substructure': 'N/A'}

Analyze 2-[2-(ethoxymethylidene)butylidene]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-[2-(ethoxymethylidene)butylidene]propanedinitrile?
The IUPAC name of 2-[2-(ethoxymethylidene)butylidene]propanedinitrile (CID 54428448) is 2-[2-(ethoxymethylidene)butylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(ethoxymethylidene)butylidene]propanedinitrile?
The canonical SMILES for 2-[2-(ethoxymethylidene)butylidene]propanedinitrile is CCOC=C(C=C(C#N)C#N)CC.
What is the InChIKey of 2-[2-(ethoxymethylidene)butylidene]propanedinitrile?
The InChIKey is WFULQXYRUHKAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-3-9(8-13-4-2)5-10(6-11)7-12/h5,8H,3-4H2,1-2H3.
What are the key properties of 2-[2-(ethoxymethylidene)butylidene]propanedinitrile?
2-[2-(ethoxymethylidene)butylidene]propanedinitrile has a molecular weight of 176.22 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethoxymethylidene)butylidene]propanedinitrile is sourced from PubChem (CID 54428448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).