3-phenylselanylcyclohexan-1-one

C12H14OSe — CID 10901158

IUPAC3-phenylselanylcyclohexan-1-one
SMILESO=C1CCCC([Se]c2ccccc2)C1
InChIInChI=1S/C12H14OSe/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-9H2
InChIKeyHOWKGJREDVOGGV-UHFFFAOYSA-N
MW253.20 g/mol
LogP1.95
Rot. Bonds2

About 3-phenylselanylcyclohexan-1-one

3-phenylselanylcyclohexan-1-one (PubChem CID 10901158) has the molecular formula C12H14OSe and a molecular weight of 253.20 g/mol. Its IUPAC name is 3-phenylselanylcyclohexan-1-one.

Molecular Properties

Compound Name3-phenylselanylcyclohexan-1-one
PubChem CID10901158
Molecular FormulaC12H14OSe
Molecular Weight253.20 g/mol
Exact Mass254.02
IUPAC Name3-phenylselanylcyclohexan-1-one
SMILESO=C1CCCC([Se]c2ccccc2)C1
InChIInChI=1S/C12H14OSe/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-9H2
InChIKeyHOWKGJREDVOGGV-UHFFFAOYSA-N
XLogP1.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 51.95
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-phenylselanylcyclohexan-1-one?
The IUPAC name of 3-phenylselanylcyclohexan-1-one (CID 10901158) is 3-phenylselanylcyclohexan-1-one.
What is the SMILES notation for 3-phenylselanylcyclohexan-1-one?
The canonical SMILES for 3-phenylselanylcyclohexan-1-one is O=C1CCCC([Se]c2ccccc2)C1.
What is the InChIKey of 3-phenylselanylcyclohexan-1-one?
The InChIKey is HOWKGJREDVOGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OSe/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-9H2.
What are the key properties of 3-phenylselanylcyclohexan-1-one?
3-phenylselanylcyclohexan-1-one has a molecular weight of 253.20 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylselanylcyclohexan-1-one is sourced from PubChem (CID 10901158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).