2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one

C13H8BrNO2Se — CID 3067592

IUPAC2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1-c1ccc(O)c(Br)c1
InChIInChI=1S/C13H8BrNO2Se/c14-10-7-8(5-6-11(10)16)15-13(17)9-3-1-2-4-12(9)18-15/h1-7,16H
InChIKeyDMPWNXHUBCJJOU-UHFFFAOYSA-N
MW369.08 g/mol
LogP2.52
Rot. Bonds1

About 2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one

2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one (PubChem CID 3067592) has the molecular formula C13H8BrNO2Se and a molecular weight of 369.08 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one
PubChem CID3067592
Molecular FormulaC13H8BrNO2Se
Molecular Weight369.08 g/mol
Exact Mass368.89
IUPAC Name2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1-c1ccc(O)c(Br)c1
InChIInChI=1S/C13H8BrNO2Se/c14-10-7-8(5-6-11(10)16)15-13(17)9-3-1-2-4-12(9)18-15/h1-7,16H
InChIKeyDMPWNXHUBCJJOU-UHFFFAOYSA-N
XLogP2.52
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.08
LogP ≤ 52.52
H-Bond Donors ≤ 51
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 2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one (CID 3067592) is 2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1-c1ccc(O)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one?
The InChIKey is DMPWNXHUBCJJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO2Se/c14-10-7-8(5-6-11(10)16)15-13(17)9-3-1-2-4-12(9)18-15/h1-7,16H.
What are the key properties of 2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one?
2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one has a molecular weight of 369.08 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxyphenyl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 3067592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).