methyl 2-phenylselanylpropanoate

C10H12O2Se — CID 5323788

IUPACmethyl 2-phenylselanylpropanoate
SMILESCOC(=O)C(C)[Se]c1ccccc1
InChIInChI=1S/C10H12O2Se/c1-8(10(11)12-2)13-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyDKZLRHAWHGRRIX-UHFFFAOYSA-N
MW243.16 g/mol
LogP1.00
Rot. Bonds3

About methyl 2-phenylselanylpropanoate

methyl 2-phenylselanylpropanoate (PubChem CID 5323788) has the molecular formula C10H12O2Se and a molecular weight of 243.16 g/mol. Its IUPAC name is methyl 2-phenylselanylpropanoate.

Molecular Properties

Compound Namemethyl 2-phenylselanylpropanoate
PubChem CID5323788
Molecular FormulaC10H12O2Se
Molecular Weight243.16 g/mol
Exact Mass244.00
IUPAC Namemethyl 2-phenylselanylpropanoate
SMILESCOC(=O)C(C)[Se]c1ccccc1
InChIInChI=1S/C10H12O2Se/c1-8(10(11)12-2)13-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyDKZLRHAWHGRRIX-UHFFFAOYSA-N
XLogP1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 2-phenylselanylpropanoate?
The IUPAC name of methyl 2-phenylselanylpropanoate (CID 5323788) is methyl 2-phenylselanylpropanoate.
What is the SMILES notation for methyl 2-phenylselanylpropanoate?
The canonical SMILES for methyl 2-phenylselanylpropanoate is COC(=O)C(C)[Se]c1ccccc1.
What is the InChIKey of methyl 2-phenylselanylpropanoate?
The InChIKey is DKZLRHAWHGRRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2Se/c1-8(10(11)12-2)13-9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of methyl 2-phenylselanylpropanoate?
methyl 2-phenylselanylpropanoate has a molecular weight of 243.16 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylselanylpropanoate is sourced from PubChem (CID 5323788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).