2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile

C13H10N2S — CID 2307131

IUPAC2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C(/C=C/c1cccs1)C1CC1
InChIInChI=1S/C13H10N2S/c14-8-11(9-15)13(10-3-4-10)6-5-12-2-1-7-16-12/h1-2,5-7,10H,3-4H2/b6-5+
InChIKeyYHPJHMZKYBHQPO-AATRIKPKSA-N
MW226.30 g/mol
LogP3.52
Rot. Bonds3

About 2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile

2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile (PubChem CID 2307131) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile
PubChem CID2307131
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C(/C=C/c1cccs1)C1CC1
InChIInChI=1S/C13H10N2S/c14-8-11(9-15)13(10-3-4-10)6-5-12-2-1-7-16-12/h1-2,5-7,10H,3-4H2/b6-5+
InChIKeyYHPJHMZKYBHQPO-AATRIKPKSA-N
XLogP3.52
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile (CID 2307131) is 2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile is N#CC(C#N)=C(/C=C/c1cccs1)C1CC1.
What is the InChIKey of 2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile?
The InChIKey is YHPJHMZKYBHQPO-AATRIKPKSA-N. The full InChI is InChI=1S/C13H10N2S/c14-8-11(9-15)13(10-3-4-10)6-5-12-2-1-7-16-12/h1-2,5-7,10H,3-4H2/b6-5+.
What are the key properties of 2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile?
2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile has a molecular weight of 226.30 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-enylidene]propanedinitrile is sourced from PubChem (CID 2307131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).