3-phenylselanylcyclohex-2-en-1-one

C12H12OSe — CID 12757731

IUPAC3-phenylselanylcyclohex-2-en-1-one
SMILESO=C1C=C([Se]c2ccccc2)CCC1
InChIInChI=1S/C12H12OSe/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-3,6-7,9H,4-5,8H2
InChIKeyOHUHFFHVFRBBBH-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.65
Rot. Bonds2

About 3-phenylselanylcyclohex-2-en-1-one

3-phenylselanylcyclohex-2-en-1-one (PubChem CID 12757731) has the molecular formula C12H12OSe and a molecular weight of 251.19 g/mol. Its IUPAC name is 3-phenylselanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-phenylselanylcyclohex-2-en-1-one
PubChem CID12757731
Molecular FormulaC12H12OSe
Molecular Weight251.19 g/mol
Exact Mass252.01
IUPAC Name3-phenylselanylcyclohex-2-en-1-one
SMILESO=C1C=C([Se]c2ccccc2)CCC1
InChIInChI=1S/C12H12OSe/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-3,6-7,9H,4-5,8H2
InChIKeyOHUHFFHVFRBBBH-UHFFFAOYSA-N
XLogP1.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-phenylselanylcyclohex-2-en-1-one?
The IUPAC name of 3-phenylselanylcyclohex-2-en-1-one (CID 12757731) is 3-phenylselanylcyclohex-2-en-1-one.
What is the SMILES notation for 3-phenylselanylcyclohex-2-en-1-one?
The canonical SMILES for 3-phenylselanylcyclohex-2-en-1-one is O=C1C=C([Se]c2ccccc2)CCC1.
What is the InChIKey of 3-phenylselanylcyclohex-2-en-1-one?
The InChIKey is OHUHFFHVFRBBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OSe/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-3,6-7,9H,4-5,8H2.
What are the key properties of 3-phenylselanylcyclohex-2-en-1-one?
3-phenylselanylcyclohex-2-en-1-one has a molecular weight of 251.19 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylselanylcyclohex-2-en-1-one is sourced from PubChem (CID 12757731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).