2-(4-ethylphenyl)-1,2-benzoselenazol-3-one

C15H13NOSe — CID 139213625

IUPAC2-(4-ethylphenyl)-1,2-benzoselenazol-3-one
SMILESCCc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C15H13NOSe/c1-2-11-7-9-12(10-8-11)16-15(17)13-5-3-4-6-14(13)18-16/h3-10H,2H2,1H3
InChIKeyMCSRHGLYNCIRNI-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.61
Rot. Bonds2

About 2-(4-ethylphenyl)-1,2-benzoselenazol-3-one

2-(4-ethylphenyl)-1,2-benzoselenazol-3-one (PubChem CID 139213625) has the molecular formula C15H13NOSe and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1,2-benzoselenazol-3-one
PubChem CID139213625
Molecular FormulaC15H13NOSe
Molecular Weight302.24 g/mol
Exact Mass303.02
IUPAC Name2-(4-ethylphenyl)-1,2-benzoselenazol-3-one
SMILESCCc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C15H13NOSe/c1-2-11-7-9-12(10-8-11)16-15(17)13-5-3-4-6-14(13)18-16/h3-10H,2H2,1H3
InChIKeyMCSRHGLYNCIRNI-UHFFFAOYSA-N
XLogP2.61
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(4-ethylphenyl)-1,2-benzoselenazol-3-one (CID 139213625) is 2-(4-ethylphenyl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(4-ethylphenyl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(4-ethylphenyl)-1,2-benzoselenazol-3-one is CCc1ccc(-n2[se]c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-1,2-benzoselenazol-3-one?
The InChIKey is MCSRHGLYNCIRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOSe/c1-2-11-7-9-12(10-8-11)16-15(17)13-5-3-4-6-14(13)18-16/h3-10H,2H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-1,2-benzoselenazol-3-one?
2-(4-ethylphenyl)-1,2-benzoselenazol-3-one has a molecular weight of 302.24 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 139213625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).