3-phenyl-1,2-benzoselenazole

C13H9NSe — CID 621129

IUPAC3-phenyl-1,2-benzoselenazole
SMILESc1ccc(-c2n[se]c3ccccc23)cc1
InChIInChI=1S/C13H9NSe/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13/h1-9H
InChIKeyMZRMSPMYJJSKEH-UHFFFAOYSA-N
MW258.18 g/mol
LogP2.96
Rot. Bonds1

About 3-phenyl-1,2-benzoselenazole

3-phenyl-1,2-benzoselenazole (PubChem CID 621129) has the molecular formula C13H9NSe and a molecular weight of 258.18 g/mol. Its IUPAC name is 3-phenyl-1,2-benzoselenazole.

Molecular Properties

Compound Name3-phenyl-1,2-benzoselenazole
PubChem CID621129
Molecular FormulaC13H9NSe
Molecular Weight258.18 g/mol
Exact Mass258.99
IUPAC Name3-phenyl-1,2-benzoselenazole
SMILESc1ccc(-c2n[se]c3ccccc23)cc1
InChIInChI=1S/C13H9NSe/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13/h1-9H
InChIKeyMZRMSPMYJJSKEH-UHFFFAOYSA-N
XLogP2.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-phenyl-1,2-benzoselenazole?
The IUPAC name of 3-phenyl-1,2-benzoselenazole (CID 621129) is 3-phenyl-1,2-benzoselenazole.
What is the SMILES notation for 3-phenyl-1,2-benzoselenazole?
The canonical SMILES for 3-phenyl-1,2-benzoselenazole is c1ccc(-c2n[se]c3ccccc23)cc1.
What is the InChIKey of 3-phenyl-1,2-benzoselenazole?
The InChIKey is MZRMSPMYJJSKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NSe/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13/h1-9H.
What are the key properties of 3-phenyl-1,2-benzoselenazole?
3-phenyl-1,2-benzoselenazole has a molecular weight of 258.18 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2-benzoselenazole is sourced from PubChem (CID 621129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).