2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile

C11H8N2O2S — CID 2739604

IUPAC2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1sccc1C1OCCO1
InChIInChI=1S/C11H8N2O2S/c12-6-8(7-13)5-10-9(1-4-16-10)11-14-2-3-15-11/h1,4-5,11H,2-3H2
InChIKeyQEHDIADPYFINSF-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.22
Rot. Bonds2

About 2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile

2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 2739604) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile
PubChem CID2739604
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1sccc1C1OCCO1
InChIInChI=1S/C11H8N2O2S/c12-6-8(7-13)5-10-9(1-4-16-10)11-14-2-3-15-11/h1,4-5,11H,2-3H2
InChIKeyQEHDIADPYFINSF-UHFFFAOYSA-N
XLogP2.22
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile (CID 2739604) is 2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1sccc1C1OCCO1.
What is the InChIKey of 2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is QEHDIADPYFINSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c12-6-8(7-13)5-10-9(1-4-16-10)11-14-2-3-15-11/h1,4-5,11H,2-3H2.
What are the key properties of 2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile?
2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 232.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-dioxolan-2-yl)thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2739604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).