2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one

C14H17NO2Se — CID 162657555

IUPAC2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCC1CCOCC1
InChIInChI=1S/C14H17NO2Se/c16-14-12-3-1-2-4-13(12)18-15(14)8-5-11-6-9-17-10-7-11/h1-4,11H,5-10H2
InChIKeyUEYOQBXWVXCUAQ-UHFFFAOYSA-N
MW310.25 g/mol
LogP1.88
Rot. Bonds3

About 2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one

2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one (PubChem CID 162657555) has the molecular formula C14H17NO2Se and a molecular weight of 310.25 g/mol. Its IUPAC name is 2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one
PubChem CID162657555
Molecular FormulaC14H17NO2Se
Molecular Weight310.25 g/mol
Exact Mass311.04
IUPAC Name2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCC1CCOCC1
InChIInChI=1S/C14H17NO2Se/c16-14-12-3-1-2-4-13(12)18-15(14)8-5-11-6-9-17-10-7-11/h1-4,11H,5-10H2
InChIKeyUEYOQBXWVXCUAQ-UHFFFAOYSA-N
XLogP1.88
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Hydroxyethyl)-1,2-benzoselenazol-3-one
CID 12060981
acs.jmedchem.1c00409_ST.162
CID 88598251
2-benzyl-1,2-benzisoselenazole-3(2H)-one
CID 13003166
Butaselen
CID 46911402
US8592468, EbSe16
CID 11059865
2-Cyclohexyl-1,2-benzoselenazol-3-one
CID 10564673
N-(Tetrahydropyran-2-YL)benzamide
CID 3717262
methyl (2S)-4-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate
CID 10782348
2-[2-(1-Benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one
CID 72736725
2-(2-Phenylethyl)-1,2-benzoselenazol-3-one
CID 102261763
methyl (2R)-4-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate
CID 155533669
methyl (2S)-3-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoate
CID 155559546

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one (CID 162657555) is 2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1CCC1CCOCC1.
What is the InChIKey of 2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one?
The InChIKey is UEYOQBXWVXCUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2Se/c16-14-12-3-1-2-4-13(12)18-15(14)8-5-11-6-9-17-10-7-11/h1-4,11H,5-10H2.
What are the key properties of 2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one?
2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one has a molecular weight of 310.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-yl)ethyl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 162657555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).