2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one

C38H26Cl2N6O3Se3 — CID 157069806

IUPAC2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one
SMILESCc1ccc(-n2[se]c3ccccc3c2=O)nc1.Cc1cccnc1-n1[se]c2ccccc2c1=O.O=c1c2ccccc2[se]n1-c1ncc(Cl)cc1Cl
InChIInChI=1S/2C13H10N2OSe.C12H6Cl2N2OSe/c1-9-5-4-8-14-12(9)15-13(16)10-6-2-3-7-11(10)17-15;1-9-6-7-12(14-8-9)15-13(16)10-4-2-3-5-11(10)17-15;13-7-5-9(14)11(15-6-7)16-12(17)8-3-1-2-4-10(8)18-16/h2*2-8H,1H3;1-6H
InChIKeyACHIEHZCNLVYCP-UHFFFAOYSA-N
MW922.45 g/mol
LogP6.25
Rot. Bonds3

About 2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one

2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one (PubChem CID 157069806) has the molecular formula C38H26Cl2N6O3Se3 and a molecular weight of 922.45 g/mol. Its IUPAC name is 2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one
PubChem CID157069806
Molecular FormulaC38H26Cl2N6O3Se3
Molecular Weight922.45 g/mol
Exact Mass923.89
IUPAC Name2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one
SMILESCc1ccc(-n2[se]c3ccccc3c2=O)nc1.Cc1cccnc1-n1[se]c2ccccc2c1=O.O=c1c2ccccc2[se]n1-c1ncc(Cl)cc1Cl
InChIInChI=1S/2C13H10N2OSe.C12H6Cl2N2OSe/c1-9-5-4-8-14-12(9)15-13(16)10-6-2-3-7-11(10)17-15;1-9-6-7-12(14-8-9)15-13(16)10-4-2-3-5-11(10)17-15;13-7-5-9(14)11(15-6-7)16-12(17)8-3-1-2-4-10(8)18-16/h2*2-8H,1H3;1-6H
InChIKeyACHIEHZCNLVYCP-UHFFFAOYSA-N
XLogP6.25
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.45
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one (CID 157069806) is 2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one is Cc1ccc(-n2[se]c3ccccc3c2=O)nc1.Cc1cccnc1-n1[se]c2ccccc2c1=O.O=c1c2ccccc2[se]n1-c1ncc(Cl)cc1Cl.
What is the InChIKey of 2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one?
The InChIKey is ACHIEHZCNLVYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10N2OSe.C12H6Cl2N2OSe/c1-9-5-4-8-14-12(9)15-13(16)10-6-2-3-7-11(10)17-15;1-9-6-7-12(14-8-9)15-13(16)10-4-2-3-5-11(10)17-15;13-7-5-9(14)11(15-6-7)16-12(17)8-3-1-2-4-10(8)18-16/h2*2-8H,1H3;1-6H.
What are the key properties of 2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one?
2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one has a molecular weight of 922.45 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(3-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one;2-(5-methyl-2-pyridinyl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 157069806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).