2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one

C20H20N2O2Se2 — CID 11059865

IUPAC2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCCCCCn1[se]c2ccccc2c1=O
InChIInChI=1S/C20H20N2O2Se2/c23-19-15-9-3-5-11-17(15)25-21(19)13-7-1-2-8-14-22-20(24)16-10-4-6-12-18(16)26-22/h3-6,9-12H,1-2,7-8,13-14H2
InChIKeyPXGKVHIRSKZGDU-UHFFFAOYSA-N
MW478.31 g/mol
LogP2.69
Rot. Bonds7

About 2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one

2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one (PubChem CID 11059865) has the molecular formula C20H20N2O2Se2 and a molecular weight of 478.31 g/mol. Its IUPAC name is 2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one
PubChem CID11059865
Molecular FormulaC20H20N2O2Se2
Molecular Weight478.31 g/mol
Exact Mass479.99
IUPAC Name2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCCCCCn1[se]c2ccccc2c1=O
InChIInChI=1S/C20H20N2O2Se2/c23-19-15-9-3-5-11-17(15)25-21(19)13-7-1-2-8-14-22-20(24)16-10-4-6-12-18(16)26-22/h3-6,9-12H,1-2,7-8,13-14H2
InChIKeyPXGKVHIRSKZGDU-UHFFFAOYSA-N
XLogP2.69
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one (CID 11059865) is 2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1CCCCCCn1[se]c2ccccc2c1=O.
What is the InChIKey of 2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one?
The InChIKey is PXGKVHIRSKZGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2Se2/c23-19-15-9-3-5-11-17(15)25-21(19)13-7-1-2-8-14-22-20(24)16-10-4-6-12-18(16)26-22/h3-6,9-12H,1-2,7-8,13-14H2.
What are the key properties of 2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one?
2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one has a molecular weight of 478.31 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-oxo-1,2-benzoselenazol-2-yl)hexyl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 11059865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).