ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate

C13H14N2O3 — CID 12831052

IUPACethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate
SMILESCCOC(=O)/C=C1/CONC(c2ccccc2)=N1
InChIInChI=1S/C13H14N2O3/c1-2-17-12(16)8-11-9-18-15-13(14-11)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,15)/b11-8-
InChIKeyVGKBXCWFQDWPNH-FLIBITNWSA-N
MW246.27 g/mol
LogP1.41
Rot. Bonds3

About ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate

ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate (PubChem CID 12831052) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate
PubChem CID12831052
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate
SMILESCCOC(=O)/C=C1/CONC(c2ccccc2)=N1
InChIInChI=1S/C13H14N2O3/c1-2-17-12(16)8-11-9-18-15-13(14-11)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,15)/b11-8-
InChIKeyVGKBXCWFQDWPNH-FLIBITNWSA-N
XLogP1.41
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2Z)-2-(4-hydroxy-4-phenylpyrrolidin-2-ylidene)acetate
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ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
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ethyl (2Z)-2-(3-cyclohexyl-5-phenyl-1,2-oxazol-4-ylidene)acetate
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CID 7095267

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate (CID 12831052) is ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate is CCOC(=O)/C=C1/CONC(c2ccccc2)=N1.
What is the InChIKey of ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate?
The InChIKey is VGKBXCWFQDWPNH-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-17-12(16)8-11-9-18-15-13(14-11)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,15)/b11-8-.
What are the key properties of ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate?
ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate has a molecular weight of 246.27 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3-phenyl-2H-1,2,4-oxadiazin-5-ylidene)acetate is sourced from PubChem (CID 12831052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).