2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one

C13H9NOSe — CID 53238069

IUPAC2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one
SMILES[2H]c1c([2H])c([2H])c(-n2[se]c3ccccc3c2=O)c([2H])c1[2H]
InChIInChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H/i1D,2D,3D,6D,7D
InChIKeyDYEFUKCXAQOFHX-FSTBWYLISA-N
MW279.21 g/mol
LogP2.05
Rot. Bonds1

About 2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one

2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one (PubChem CID 53238069) has the molecular formula C13H9NOSe and a molecular weight of 279.21 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one
PubChem CID53238069
Molecular FormulaC13H9NOSe
Molecular Weight279.21 g/mol
Exact Mass280.02
IUPAC Name2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one
SMILES[2H]c1c([2H])c([2H])c(-n2[se]c3ccccc3c2=O)c([2H])c1[2H]
InChIInChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H/i1D,2D,3D,6D,7D
InChIKeyDYEFUKCXAQOFHX-FSTBWYLISA-N
XLogP2.05
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 52.05
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-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one (CID 53238069) is 2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one is [2H]c1c([2H])c([2H])c(-n2[se]c3ccccc3c2=O)c([2H])c1[2H].
What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one?
The InChIKey is DYEFUKCXAQOFHX-FSTBWYLISA-N. The full InChI is InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H/i1D,2D,3D,6D,7D.
What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one?
2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one has a molecular weight of 279.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 53238069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).