5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole

C8H6F2N2Se — CID 145364532

IUPAC5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole
SMILESCc1c(F)c(F)c(C)c2n[se]nc12
InChIInChI=1S/C8H6F2N2Se/c1-3-5(9)6(10)4(2)8-7(3)11-13-12-8/h1-2H3
InChIKeyOJCPQPLPHPYHPQ-UHFFFAOYSA-N
MW247.11 g/mol
LogP1.58
Rot. Bonds

About 5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole

5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole (PubChem CID 145364532) has the molecular formula C8H6F2N2Se and a molecular weight of 247.11 g/mol. Its IUPAC name is 5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole.

Molecular Properties

Compound Name5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole
PubChem CID145364532
Molecular FormulaC8H6F2N2Se
Molecular Weight247.11 g/mol
Exact Mass247.97
IUPAC Name5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole
SMILESCc1c(F)c(F)c(C)c2n[se]nc12
InChIInChI=1S/C8H6F2N2Se/c1-3-5(9)6(10)4(2)8-7(3)11-13-12-8/h1-2H3
InChIKeyOJCPQPLPHPYHPQ-UHFFFAOYSA-N
XLogP1.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole?
The IUPAC name of 5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole (CID 145364532) is 5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole.
What is the SMILES notation for 5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole?
The canonical SMILES for 5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole is Cc1c(F)c(F)c(C)c2n[se]nc12.
What is the InChIKey of 5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole?
The InChIKey is OJCPQPLPHPYHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2Se/c1-3-5(9)6(10)4(2)8-7(3)11-13-12-8/h1-2H3.
What are the key properties of 5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole?
5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole has a molecular weight of 247.11 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole is sourced from PubChem (CID 145364532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).