3-methoxy-1,2-benzoselenazole

C8H7NOSe — CID 88512786

IUPAC3-methoxy-1,2-benzoselenazole
SMILESCOc1n[se]c2ccccc12
InChIInChI=1S/C8H7NOSe/c1-10-8-6-4-2-3-5-7(6)11-9-8/h2-5H,1H3
InChIKeyUDUMOHQJRKCRLD-UHFFFAOYSA-N
MW212.11 g/mol
LogP1.30
Rot. Bonds1

About 3-methoxy-1,2-benzoselenazole

3-methoxy-1,2-benzoselenazole (PubChem CID 88512786) has the molecular formula C8H7NOSe and a molecular weight of 212.11 g/mol. Its IUPAC name is 3-methoxy-1,2-benzoselenazole.

Molecular Properties

Compound Name3-methoxy-1,2-benzoselenazole
PubChem CID88512786
Molecular FormulaC8H7NOSe
Molecular Weight212.11 g/mol
Exact Mass212.97
IUPAC Name3-methoxy-1,2-benzoselenazole
SMILESCOc1n[se]c2ccccc12
InChIInChI=1S/C8H7NOSe/c1-10-8-6-4-2-3-5-7(6)11-9-8/h2-5H,1H3
InChIKeyUDUMOHQJRKCRLD-UHFFFAOYSA-N
XLogP1.30
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.11
LogP ≤ 51.30
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 3-methoxy-1,2-benzoselenazole?
The IUPAC name of 3-methoxy-1,2-benzoselenazole (CID 88512786) is 3-methoxy-1,2-benzoselenazole.
What is the SMILES notation for 3-methoxy-1,2-benzoselenazole?
The canonical SMILES for 3-methoxy-1,2-benzoselenazole is COc1n[se]c2ccccc12.
What is the InChIKey of 3-methoxy-1,2-benzoselenazole?
The InChIKey is UDUMOHQJRKCRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOSe/c1-10-8-6-4-2-3-5-7(6)11-9-8/h2-5H,1H3.
What are the key properties of 3-methoxy-1,2-benzoselenazole?
3-methoxy-1,2-benzoselenazole has a molecular weight of 212.11 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1,2-benzoselenazole is sourced from PubChem (CID 88512786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).