methyl 3-(4-aminophenyl)selanylpropanoate

C10H13NO2Se — CID 155568557

IUPACmethyl 3-(4-aminophenyl)selanylpropanoate
SMILESCOC(=O)CC[Se]c1ccc(N)cc1
InChIInChI=1S/C10H13NO2Se/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7,11H2,1H3
InChIKeyBHTLRNJMVWGZAP-UHFFFAOYSA-N
MW258.18 g/mol
LogP0.58
Rot. Bonds4

About methyl 3-(4-aminophenyl)selanylpropanoate

methyl 3-(4-aminophenyl)selanylpropanoate (PubChem CID 155568557) has the molecular formula C10H13NO2Se and a molecular weight of 258.18 g/mol. Its IUPAC name is methyl 3-(4-aminophenyl)selanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-aminophenyl)selanylpropanoate
PubChem CID155568557
Molecular FormulaC10H13NO2Se
Molecular Weight258.18 g/mol
Exact Mass259.01
IUPAC Namemethyl 3-(4-aminophenyl)selanylpropanoate
SMILESCOC(=O)CC[Se]c1ccc(N)cc1
InChIInChI=1S/C10H13NO2Se/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7,11H2,1H3
InChIKeyBHTLRNJMVWGZAP-UHFFFAOYSA-N
XLogP0.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminophenyl)selanylpropanoate?
The IUPAC name of methyl 3-(4-aminophenyl)selanylpropanoate (CID 155568557) is methyl 3-(4-aminophenyl)selanylpropanoate.
What is the SMILES notation for methyl 3-(4-aminophenyl)selanylpropanoate?
The canonical SMILES for methyl 3-(4-aminophenyl)selanylpropanoate is COC(=O)CC[Se]c1ccc(N)cc1.
What is the InChIKey of methyl 3-(4-aminophenyl)selanylpropanoate?
The InChIKey is BHTLRNJMVWGZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2Se/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7,11H2,1H3.
What are the key properties of methyl 3-(4-aminophenyl)selanylpropanoate?
methyl 3-(4-aminophenyl)selanylpropanoate has a molecular weight of 258.18 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminophenyl)selanylpropanoate is sourced from PubChem (CID 155568557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).