2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one

C16H15NOSe — CID 162660263

IUPAC2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one
SMILESCC(C)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C16H15NOSe/c1-11(2)12-7-9-13(10-8-12)17-16(18)14-5-3-4-6-15(14)19-17/h3-11H,1-2H3
InChIKeyPQCZLQDNKLDKKD-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.17
Rot. Bonds2

About 2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one

2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one (PubChem CID 162660263) has the molecular formula C16H15NOSe and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one
PubChem CID162660263
Molecular FormulaC16H15NOSe
Molecular Weight316.26 g/mol
Exact Mass317.03
IUPAC Name2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one
SMILESCC(C)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C16H15NOSe/c1-11(2)12-7-9-13(10-8-12)17-16(18)14-5-3-4-6-15(14)19-17/h3-11H,1-2H3
InChIKeyPQCZLQDNKLDKKD-UHFFFAOYSA-N
XLogP3.17
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[4-(dimethylamino)phenyl]-1H-isoindole-1,3(2H)-dione
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3-Benzylideneindolin-2-one
CID 1551501
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CID 5896580

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one (CID 162660263) is 2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one is CC(C)c1ccc(-n2[se]c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one?
The InChIKey is PQCZLQDNKLDKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOSe/c1-11(2)12-7-9-13(10-8-12)17-16(18)14-5-3-4-6-15(14)19-17/h3-11H,1-2H3.
What are the key properties of 2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one?
2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one has a molecular weight of 316.26 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 162660263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).