2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile

C15H10N2O2S — CID 130182782

IUPAC2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=CC1=CC=C(c2scc3c2OCCO3)C1
InChIInChI=1S/C15H10N2O2S/c16-7-11(8-17)5-10-1-2-12(6-10)15-14-13(9-20-15)18-3-4-19-14/h1-2,5,9H,3-4,6H2
InChIKeyJTRKLZKCQDHCKO-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.21
Rot. Bonds2

About 2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile

2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile (PubChem CID 130182782) has the molecular formula C15H10N2O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile
PubChem CID130182782
Molecular FormulaC15H10N2O2S
Molecular Weight282.32 g/mol
Exact Mass282.05
IUPAC Name2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=CC1=CC=C(c2scc3c2OCCO3)C1
InChIInChI=1S/C15H10N2O2S/c16-7-11(8-17)5-10-1-2-12(6-10)15-14-13(9-20-15)18-3-4-19-14/h1-2,5,9H,3-4,6H2
InChIKeyJTRKLZKCQDHCKO-UHFFFAOYSA-N
XLogP3.21
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.21
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-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile (CID 130182782) is 2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile is N#CC(C#N)=CC1=CC=C(c2scc3c2OCCO3)C1.
What is the InChIKey of 2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile?
The InChIKey is JTRKLZKCQDHCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S/c16-7-11(8-17)5-10-1-2-12(6-10)15-14-13(9-20-15)18-3-4-19-14/h1-2,5,9H,3-4,6H2.
What are the key properties of 2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile?
2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile has a molecular weight of 282.32 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile is sourced from PubChem (CID 130182782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).