5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile

C7H4BrNO2S — CID 18525891

IUPAC5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile
SMILESN#Cc1sc(Br)c2c1OCCO2
InChIInChI=1S/C7H4BrNO2S/c8-7-6-5(4(3-9)12-7)10-1-2-11-6/h1-2H2
InChIKeyCNYIRGSQBVJHBW-UHFFFAOYSA-N
MW246.08 g/mol
LogP2.15
Rot. Bonds

About 5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile

5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile (PubChem CID 18525891) has the molecular formula C7H4BrNO2S and a molecular weight of 246.08 g/mol. Its IUPAC name is 5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile.

Molecular Properties

Compound Name5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile
PubChem CID18525891
Molecular FormulaC7H4BrNO2S
Molecular Weight246.08 g/mol
Exact Mass244.91
IUPAC Name5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile
SMILESN#Cc1sc(Br)c2c1OCCO2
InChIInChI=1S/C7H4BrNO2S/c8-7-6-5(4(3-9)12-7)10-1-2-11-6/h1-2H2
InChIKeyCNYIRGSQBVJHBW-UHFFFAOYSA-N
XLogP2.15
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile?
The IUPAC name of 5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile (CID 18525891) is 5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile.
What is the SMILES notation for 5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile?
The canonical SMILES for 5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile is N#Cc1sc(Br)c2c1OCCO2.
What is the InChIKey of 5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile?
The InChIKey is CNYIRGSQBVJHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO2S/c8-7-6-5(4(3-9)12-7)10-1-2-11-6/h1-2H2.
What are the key properties of 5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile?
5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile has a molecular weight of 246.08 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonitrile is sourced from PubChem (CID 18525891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).