2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine

C13H10BrNO2S — CID 86671865

IUPAC2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine
SMILESBrc1cc(C=Cc2scc3c2OCCO3)ccn1
InChIInChI=1S/C13H10BrNO2S/c14-12-7-9(3-4-15-12)1-2-11-13-10(8-18-11)16-5-6-17-13/h1-4,7-8H,5-6H2
InChIKeyFSTGMZGOUAWOJW-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.85
Rot. Bonds2

About 2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine

2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine (PubChem CID 86671865) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine.

Molecular Properties

Compound Name2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine
PubChem CID86671865
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine
SMILESBrc1cc(C=Cc2scc3c2OCCO3)ccn1
InChIInChI=1S/C13H10BrNO2S/c14-12-7-9(3-4-15-12)1-2-11-13-10(8-18-11)16-5-6-17-13/h1-4,7-8H,5-6H2
InChIKeyFSTGMZGOUAWOJW-UHFFFAOYSA-N
XLogP3.85
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine?
The IUPAC name of 2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine (CID 86671865) is 2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine.
What is the SMILES notation for 2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine?
The canonical SMILES for 2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine is Brc1cc(C=Cc2scc3c2OCCO3)ccn1.
What is the InChIKey of 2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine?
The InChIKey is FSTGMZGOUAWOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c14-12-7-9(3-4-15-12)1-2-11-13-10(8-18-11)16-5-6-17-13/h1-4,7-8H,5-6H2.
What are the key properties of 2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine?
2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine has a molecular weight of 324.20 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine is sourced from PubChem (CID 86671865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).