ethyl 3-amino-3-selenoxopropanoate

C5H8NO2Se — CID 86219789

IUPAC—
SMILES[H]/N=C(\[Se])CC(=O)OCC
InChIInChI=1S/C5H8NO2Se/c1-2-8-5(7)3-4(6)9/h6H,2-3H2,1H3/b6-4-
InChIKeyZQWOSBPWEVAPEX-XQRVVYSFSA-N
MW193.08 g/mol
LogP0.09
Rot. Bonds3

About ethyl 3-amino-3-selenoxopropanoate

ethyl 3-amino-3-selenoxopropanoate (PubChem CID 86219789) has the molecular formula C5H8NO2Se and a molecular weight of 193.08 g/mol.

Molecular Properties

Compound Nameethyl 3-amino-3-selenoxopropanoate
PubChem CID86219789
Molecular FormulaC5H8NO2Se
Molecular Weight193.08 g/mol
Exact Mass193.97
IUPAC Name—
SMILES[H]/N=C(\[Se])CC(=O)OCC
InChIInChI=1S/C5H8NO2Se/c1-2-8-5(7)3-4(6)9/h6H,2-3H2,1H3/b6-4-
InChIKeyZQWOSBPWEVAPEX-XQRVVYSFSA-N
XLogP0.09
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.08
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-selenoxopropanoate?
The IUPAC name of ethyl 3-amino-3-selenoxopropanoate (CID 86219789) is not available.
What is the SMILES notation for ethyl 3-amino-3-selenoxopropanoate?
The canonical SMILES for ethyl 3-amino-3-selenoxopropanoate is [H]/N=C(\[Se])CC(=O)OCC.
What is the InChIKey of ethyl 3-amino-3-selenoxopropanoate?
The InChIKey is ZQWOSBPWEVAPEX-XQRVVYSFSA-N. The full InChI is InChI=1S/C5H8NO2Se/c1-2-8-5(7)3-4(6)9/h6H,2-3H2,1H3/b6-4-.
What are the key properties of ethyl 3-amino-3-selenoxopropanoate?
ethyl 3-amino-3-selenoxopropanoate has a molecular weight of 193.08 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-selenoxopropanoate is sourced from PubChem (CID 86219789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).