2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile

C11H4BrN3O2S — CID 139147139

IUPAC2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1sc(Br)c2c1OCCO2
InChIInChI=1S/C11H4BrN3O2S/c12-11-9-8(16-1-2-17-9)10(18-11)7(5-15)6(3-13)4-14/h1-2H2
InChIKeyGQZRDDSUXWSQEA-UHFFFAOYSA-N
MW322.14 g/mol
LogP2.61
Rot. Bonds1

About 2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile

2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile (PubChem CID 139147139) has the molecular formula C11H4BrN3O2S and a molecular weight of 322.14 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile
PubChem CID139147139
Molecular FormulaC11H4BrN3O2S
Molecular Weight322.14 g/mol
Exact Mass320.92
IUPAC Name2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1sc(Br)c2c1OCCO2
InChIInChI=1S/C11H4BrN3O2S/c12-11-9-8(16-1-2-17-9)10(18-11)7(5-15)6(3-13)4-14/h1-2H2
InChIKeyGQZRDDSUXWSQEA-UHFFFAOYSA-N
XLogP2.61
TPSA89.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile (CID 139147139) is 2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1sc(Br)c2c1OCCO2.
What is the InChIKey of 2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile?
The InChIKey is GQZRDDSUXWSQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrN3O2S/c12-11-9-8(16-1-2-17-9)10(18-11)7(5-15)6(3-13)4-14/h1-2H2.
What are the key properties of 2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile?
2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile has a molecular weight of 322.14 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 139147139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).