1-(2,1,3-benzoselenadiazol-5-yl)ethanone

C8H6N2OSe — CID 21216050

IUPAC1-(2,1,3-benzoselenadiazol-5-yl)ethanone
SMILESCC(=O)c1ccc2n[se]nc2c1
InChIInChI=1S/C8H6N2OSe/c1-5(11)6-2-3-7-8(4-6)10-12-9-7/h2-4H,1H3
InChIKeyZABVVQLYWDNKHA-UHFFFAOYSA-N
MW225.11 g/mol
LogP0.89
Rot. Bonds1

About 1-(2,1,3-benzoselenadiazol-5-yl)ethanone

1-(2,1,3-benzoselenadiazol-5-yl)ethanone (PubChem CID 21216050) has the molecular formula C8H6N2OSe and a molecular weight of 225.11 g/mol. Its IUPAC name is 1-(2,1,3-benzoselenadiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2,1,3-benzoselenadiazol-5-yl)ethanone
PubChem CID21216050
Molecular FormulaC8H6N2OSe
Molecular Weight225.11 g/mol
Exact Mass225.96
IUPAC Name1-(2,1,3-benzoselenadiazol-5-yl)ethanone
SMILESCC(=O)c1ccc2n[se]nc2c1
InChIInChI=1S/C8H6N2OSe/c1-5(11)6-2-3-7-8(4-6)10-12-9-7/h2-4H,1H3
InChIKeyZABVVQLYWDNKHA-UHFFFAOYSA-N
XLogP0.89
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(2,1,3-benzoselenadiazol-5-yl)ethanone?
The IUPAC name of 1-(2,1,3-benzoselenadiazol-5-yl)ethanone (CID 21216050) is 1-(2,1,3-benzoselenadiazol-5-yl)ethanone.
What is the SMILES notation for 1-(2,1,3-benzoselenadiazol-5-yl)ethanone?
The canonical SMILES for 1-(2,1,3-benzoselenadiazol-5-yl)ethanone is CC(=O)c1ccc2n[se]nc2c1.
What is the InChIKey of 1-(2,1,3-benzoselenadiazol-5-yl)ethanone?
The InChIKey is ZABVVQLYWDNKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OSe/c1-5(11)6-2-3-7-8(4-6)10-12-9-7/h2-4H,1H3.
What are the key properties of 1-(2,1,3-benzoselenadiazol-5-yl)ethanone?
1-(2,1,3-benzoselenadiazol-5-yl)ethanone has a molecular weight of 225.11 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoselenadiazol-5-yl)ethanone is sourced from PubChem (CID 21216050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).