2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one

C18H16N2O2Se2 — CID 46911402

IUPAC2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCCCn1[se]c2ccccc2c1=O
InChIInChI=1S/C18H16N2O2Se2/c21-17-13-7-1-3-9-15(13)23-19(17)11-5-6-12-20-18(22)14-8-2-4-10-16(14)24-20/h1-4,7-10H,5-6,11-12H2
InChIKeyCVIORDGEMWGHPD-UHFFFAOYSA-N
MW450.26 g/mol
LogP1.91
Rot. Bonds5

About 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one

2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one (PubChem CID 46911402) has the molecular formula C18H16N2O2Se2 and a molecular weight of 450.26 g/mol. Its IUPAC name is 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one
PubChem CID46911402
Molecular FormulaC18H16N2O2Se2
Molecular Weight450.26 g/mol
Exact Mass451.95
IUPAC Name2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCCCn1[se]c2ccccc2c1=O
InChIInChI=1S/C18H16N2O2Se2/c21-17-13-7-1-3-9-15(13)23-19(17)11-5-6-12-20-18(22)14-8-2-4-10-16(14)24-20/h1-4,7-10H,5-6,11-12H2
InChIKeyCVIORDGEMWGHPD-UHFFFAOYSA-N
XLogP1.91
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.26
LogP ≤ 51.91
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-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one (CID 46911402) is 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1CCCCn1[se]c2ccccc2c1=O.
What is the InChIKey of 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one?
The InChIKey is CVIORDGEMWGHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2Se2/c21-17-13-7-1-3-9-15(13)23-19(17)11-5-6-12-20-18(22)14-8-2-4-10-16(14)24-20/h1-4,7-10H,5-6,11-12H2.
What are the key properties of 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one?
2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one has a molecular weight of 450.26 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)butyl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 46911402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).