1-phenylselanylpropan-2-one

C9H10OSe — CID 5323798

IUPAC1-phenylselanylpropan-2-one
SMILESCC(=O)C[Se]c1ccccc1
InChIInChI=1S/C9H10OSe/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyJSSLATKTLCWQNP-UHFFFAOYSA-N
MW213.14 g/mol
LogP1.02
Rot. Bonds3

About 1-phenylselanylpropan-2-one

1-phenylselanylpropan-2-one (PubChem CID 5323798) has the molecular formula C9H10OSe and a molecular weight of 213.14 g/mol. Its IUPAC name is 1-phenylselanylpropan-2-one.

Molecular Properties

Compound Name1-phenylselanylpropan-2-one
PubChem CID5323798
Molecular FormulaC9H10OSe
Molecular Weight213.14 g/mol
Exact Mass213.99
IUPAC Name1-phenylselanylpropan-2-one
SMILESCC(=O)C[Se]c1ccccc1
InChIInChI=1S/C9H10OSe/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyJSSLATKTLCWQNP-UHFFFAOYSA-N
XLogP1.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.14
LogP ≤ 51.02
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 1-phenylselanylpropan-2-one?
The IUPAC name of 1-phenylselanylpropan-2-one (CID 5323798) is 1-phenylselanylpropan-2-one.
What is the SMILES notation for 1-phenylselanylpropan-2-one?
The canonical SMILES for 1-phenylselanylpropan-2-one is CC(=O)C[Se]c1ccccc1.
What is the InChIKey of 1-phenylselanylpropan-2-one?
The InChIKey is JSSLATKTLCWQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OSe/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 1-phenylselanylpropan-2-one?
1-phenylselanylpropan-2-one has a molecular weight of 213.14 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylselanylpropan-2-one is sourced from PubChem (CID 5323798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).