methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate

C11H12N2O5Se — CID 12008370

IUPACmethyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate
SMILESCOC(=O)/C(C=O)=C1/[Se]C(N2CCOCC2)=NC1=O
InChIInChI=1S/C11H12N2O5Se/c1-17-10(16)7(6-14)8-9(15)12-11(19-8)13-2-4-18-5-3-13/h6H,2-5H2,1H3/b8-7+
InChIKeyHFOCFXSWZWSIJL-BQYQJAHWSA-N
MW331.19 g/mol
LogP-1.46
Rot. Bonds2

About methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate

methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate (PubChem CID 12008370) has the molecular formula C11H12N2O5Se and a molecular weight of 331.19 g/mol. Its IUPAC name is methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate
PubChem CID12008370
Molecular FormulaC11H12N2O5Se
Molecular Weight331.19 g/mol
Exact Mass331.99
IUPAC Namemethyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate
SMILESCOC(=O)/C(C=O)=C1/[Se]C(N2CCOCC2)=NC1=O
InChIInChI=1S/C11H12N2O5Se/c1-17-10(16)7(6-14)8-9(15)12-11(19-8)13-2-4-18-5-3-13/h6H,2-5H2,1H3/b8-7+
InChIKeyHFOCFXSWZWSIJL-BQYQJAHWSA-N
XLogP-1.46
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate?
The IUPAC name of methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate (CID 12008370) is methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate.
What is the SMILES notation for methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate?
The canonical SMILES for methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate is COC(=O)/C(C=O)=C1/[Se]C(N2CCOCC2)=NC1=O.
What is the InChIKey of methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate?
The InChIKey is HFOCFXSWZWSIJL-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H12N2O5Se/c1-17-10(16)7(6-14)8-9(15)12-11(19-8)13-2-4-18-5-3-13/h6H,2-5H2,1H3/b8-7+.
What are the key properties of methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate?
methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate has a molecular weight of 331.19 g/mol, XLogP of -1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate is sourced from PubChem (CID 12008370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).