2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione

C22H19NO2Se — CID 11338769

IUPAC2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(C#C[Se]c2ccccc2)CCCCC1
InChIInChI=1S/C22H19NO2Se/c24-20-18-11-5-6-12-19(18)21(25)23(20)22(13-7-2-8-14-22)15-16-26-17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-14H2
InChIKeyPZANARSZFNIAGA-UHFFFAOYSA-N
MW408.36 g/mol
LogP2.98
Rot. Bonds2

About 2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione

2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione (PubChem CID 11338769) has the molecular formula C22H19NO2Se and a molecular weight of 408.36 g/mol. Its IUPAC name is 2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione
PubChem CID11338769
Molecular FormulaC22H19NO2Se
Molecular Weight408.36 g/mol
Exact Mass409.06
IUPAC Name2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(C#C[Se]c2ccccc2)CCCCC1
InChIInChI=1S/C22H19NO2Se/c24-20-18-11-5-6-12-19(18)21(25)23(20)22(13-7-2-8-14-22)15-16-26-17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-14H2
InChIKeyPZANARSZFNIAGA-UHFFFAOYSA-N
XLogP2.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione (CID 11338769) is 2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1(C#C[Se]c2ccccc2)CCCCC1.
What is the InChIKey of 2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione?
The InChIKey is PZANARSZFNIAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2Se/c24-20-18-11-5-6-12-19(18)21(25)23(20)22(13-7-2-8-14-22)15-16-26-17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-14H2.
What are the key properties of 2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione?
2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione has a molecular weight of 408.36 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-phenylselanylethynyl)cyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 11338769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).