(4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate

C8H5BrN2O2Se — CID 15688135

IUPAC(4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate
SMILESCC(=O)Oc1ccc2n[se]nc2c1Br
InChIInChI=1S/C8H5BrN2O2Se/c1-4(12)13-6-3-2-5-8(7(6)9)11-14-10-5/h2-3H,1H3
InChIKeyYGAQVPODHKXUIF-UHFFFAOYSA-N
MW320.00 g/mol
LogP1.37
Rot. Bonds1

About (4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate

(4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate (PubChem CID 15688135) has the molecular formula C8H5BrN2O2Se and a molecular weight of 320.00 g/mol. Its IUPAC name is (4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate.

Molecular Properties

Compound Name(4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate
PubChem CID15688135
Molecular FormulaC8H5BrN2O2Se
Molecular Weight320.00 g/mol
Exact Mass319.87
IUPAC Name(4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate
SMILESCC(=O)Oc1ccc2n[se]nc2c1Br
InChIInChI=1S/C8H5BrN2O2Se/c1-4(12)13-6-3-2-5-8(7(6)9)11-14-10-5/h2-3H,1H3
InChIKeyYGAQVPODHKXUIF-UHFFFAOYSA-N
XLogP1.37
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.00
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate?
The IUPAC name of (4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate (CID 15688135) is (4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate.
What is the SMILES notation for (4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate?
The canonical SMILES for (4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate is CC(=O)Oc1ccc2n[se]nc2c1Br.
What is the InChIKey of (4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate?
The InChIKey is YGAQVPODHKXUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2Se/c1-4(12)13-6-3-2-5-8(7(6)9)11-14-10-5/h2-3H,1H3.
What are the key properties of (4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate?
(4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate has a molecular weight of 320.00 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,1,3-benzoselenadiazol-5-yl) acetate is sourced from PubChem (CID 15688135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).