methyl 2-phenylselanylacetate

C9H10O2Se — CID 10799401

IUPACmethyl 2-phenylselanylacetate
SMILESCOC(=O)C[Se]c1ccccc1
InChIInChI=1S/C9H10O2Se/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyCXMJYDPAXINADH-UHFFFAOYSA-N
MW229.14 g/mol
LogP0.61
Rot. Bonds3

About methyl 2-phenylselanylacetate

methyl 2-phenylselanylacetate (PubChem CID 10799401) has the molecular formula C9H10O2Se and a molecular weight of 229.14 g/mol. Its IUPAC name is methyl 2-phenylselanylacetate.

Molecular Properties

Compound Namemethyl 2-phenylselanylacetate
PubChem CID10799401
Molecular FormulaC9H10O2Se
Molecular Weight229.14 g/mol
Exact Mass229.98
IUPAC Namemethyl 2-phenylselanylacetate
SMILESCOC(=O)C[Se]c1ccccc1
InChIInChI=1S/C9H10O2Se/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyCXMJYDPAXINADH-UHFFFAOYSA-N
XLogP0.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 50.61
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-phenylselanylacetate?
The IUPAC name of methyl 2-phenylselanylacetate (CID 10799401) is methyl 2-phenylselanylacetate.
What is the SMILES notation for methyl 2-phenylselanylacetate?
The canonical SMILES for methyl 2-phenylselanylacetate is COC(=O)C[Se]c1ccccc1.
What is the InChIKey of methyl 2-phenylselanylacetate?
The InChIKey is CXMJYDPAXINADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2Se/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-phenylselanylacetate?
methyl 2-phenylselanylacetate has a molecular weight of 229.14 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylselanylacetate is sourced from PubChem (CID 10799401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).