methyl 3-amino-3-selanylidenepropanoate

C4H6NO2Se — CID 156598756

IUPAC—
SMILES[H]/N=C(\[Se])CC(=O)OC
InChIInChI=1S/C4H6NO2Se/c1-7-4(6)2-3(5)8/h5H,2H2,1H3/b5-3-
InChIKeyUPMCYMCEUHDKTG-HYXAFXHYSA-N
MW179.06 g/mol
LogP-0.30
Rot. Bonds2

About methyl 3-amino-3-selanylidenepropanoate

methyl 3-amino-3-selanylidenepropanoate (PubChem CID 156598756) has the molecular formula C4H6NO2Se and a molecular weight of 179.06 g/mol.

Molecular Properties

Compound Namemethyl 3-amino-3-selanylidenepropanoate
PubChem CID156598756
Molecular FormulaC4H6NO2Se
Molecular Weight179.06 g/mol
Exact Mass179.96
IUPAC Name—
SMILES[H]/N=C(\[Se])CC(=O)OC
InChIInChI=1S/C4H6NO2Se/c1-7-4(6)2-3(5)8/h5H,2H2,1H3/b5-3-
InChIKeyUPMCYMCEUHDKTG-HYXAFXHYSA-N
XLogP-0.30
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 5-0.30
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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Related Compounds

Ethyl 3-amino-3-selenoxopropanoate
CID 86219789

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-selanylidenepropanoate?
The IUPAC name of methyl 3-amino-3-selanylidenepropanoate (CID 156598756) is not available.
What is the SMILES notation for methyl 3-amino-3-selanylidenepropanoate?
The canonical SMILES for methyl 3-amino-3-selanylidenepropanoate is [H]/N=C(\[Se])CC(=O)OC.
What is the InChIKey of methyl 3-amino-3-selanylidenepropanoate?
The InChIKey is UPMCYMCEUHDKTG-HYXAFXHYSA-N. The full InChI is InChI=1S/C4H6NO2Se/c1-7-4(6)2-3(5)8/h5H,2H2,1H3/b5-3-.
What are the key properties of methyl 3-amino-3-selanylidenepropanoate?
methyl 3-amino-3-selanylidenepropanoate has a molecular weight of 179.06 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-selanylidenepropanoate is sourced from PubChem (CID 156598756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).