2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one

C15H13NOSe — CID 25181203

IUPAC2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one
SMILESCc1ccc(C)c(-n2[se]c3ccccc3c2=O)c1
InChIInChI=1S/C15H13NOSe/c1-10-7-8-11(2)13(9-10)16-15(17)12-5-3-4-6-14(12)18-16/h3-9H,1-2H3
InChIKeySYBMIRMSJKHPAC-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.66
Rot. Bonds1

About 2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one

2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one (PubChem CID 25181203) has the molecular formula C15H13NOSe and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one
PubChem CID25181203
Molecular FormulaC15H13NOSe
Molecular Weight302.24 g/mol
Exact Mass303.02
IUPAC Name2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one
SMILESCc1ccc(C)c(-n2[se]c3ccccc3c2=O)c1
InChIInChI=1S/C15H13NOSe/c1-10-7-8-11(2)13(9-10)16-15(17)12-5-3-4-6-14(12)18-16/h3-9H,1-2H3
InChIKeySYBMIRMSJKHPAC-UHFFFAOYSA-N
XLogP2.66
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.66
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

Ebselen
CID 3194
N-Phenylphthalimide
CID 68215
1-Phenylisatin
CID 12884
2-(2-Methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 94776
1,2-Benzisoselenazol-3(2H)-one, 2-(4-nitrophenyl)-
CID 3067569
2'-Methylbenzanilide
CID 71100
2-(2,5-Dimethylphenyl)-6-fluoro-1,2-benzothiazol-3-one
CID 1510389
3-Benzylideneindolin-2-one
CID 1551501
6-Fluoro-2-(2-methylphenyl)-1,2-benzothiazol-3-one
CID 1510379
(3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one
CID 5319526
2-(4-Chlorophenyl)-1,2-benzisoselenazol-3(2H)-one
CID 368648
1,2-Benzisoselenazol-3(2H)-one, 2-(4-methylphenyl)-
CID 3067566

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one (CID 25181203) is 2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one is Cc1ccc(C)c(-n2[se]c3ccccc3c2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one?
The InChIKey is SYBMIRMSJKHPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOSe/c1-10-7-8-11(2)13(9-10)16-15(17)12-5-3-4-6-14(12)18-16/h3-9H,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one?
2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one has a molecular weight of 302.24 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 25181203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).