2-phenylselanylcyclohexa-2,5-diene-1,4-dione

C12H8O2Se — CID 15215632

IUPAC2-phenylselanylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C([Se]c2ccccc2)=C1
InChIInChI=1S/C12H8O2Se/c13-9-6-7-11(14)12(8-9)15-10-4-2-1-3-5-10/h1-8H
InChIKeyNZJXLYQYADDVPA-UHFFFAOYSA-N
MW263.15 g/mol
LogP0.61
Rot. Bonds2

About 2-phenylselanylcyclohexa-2,5-diene-1,4-dione

2-phenylselanylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15215632) has the molecular formula C12H8O2Se and a molecular weight of 263.15 g/mol. Its IUPAC name is 2-phenylselanylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-phenylselanylcyclohexa-2,5-diene-1,4-dione
PubChem CID15215632
Molecular FormulaC12H8O2Se
Molecular Weight263.15 g/mol
Exact Mass263.97
IUPAC Name2-phenylselanylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C([Se]c2ccccc2)=C1
InChIInChI=1S/C12H8O2Se/c13-9-6-7-11(14)12(8-9)15-10-4-2-1-3-5-10/h1-8H
InChIKeyNZJXLYQYADDVPA-UHFFFAOYSA-N
XLogP0.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,5-Bis(phenylselanyl)cyclohexa-2,5-diene-1,4-dione
CID 145951941
2-Cyclopenten-1-one, 2-(phenylseleno)-
CID 156243
2-Propanone, 1-(phenylseleno)-
CID 5323798
Se-phenyl propaneselenoate
CID 10680080
Acetyl phenyl selenide
CID 10750491
Cyclohexanone, 2-(phenylseleno)-
CID 11747139
4-Fluoro-3-phenylselanylbutan-2-one
CID 139265055
3-Phenylselanylcyclohexan-1-one
CID 10901158
4-Phenylselanylbutan-2-one
CID 12531636
3-(Phenylselanyl)cyclohex-2-en-1-one
CID 12757731
1,1-Bis(phenylselanyl)propan-2-one
CID 14974786
(Phenyltelluro)oct-2-en-1-one
CID 15442318

Frequently Asked Questions

What is the IUPAC name of 2-phenylselanylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-phenylselanylcyclohexa-2,5-diene-1,4-dione (CID 15215632) is 2-phenylselanylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-phenylselanylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-phenylselanylcyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C([Se]c2ccccc2)=C1.
What is the InChIKey of 2-phenylselanylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is NZJXLYQYADDVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2Se/c13-9-6-7-11(14)12(8-9)15-10-4-2-1-3-5-10/h1-8H.
What are the key properties of 2-phenylselanylcyclohexa-2,5-diene-1,4-dione?
2-phenylselanylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 263.15 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylselanylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15215632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).