2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

C12H13N3OSe — CID 5073818

IUPAC2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESN#CC1=C([SeH])NC(=O)C(C#N)C12CCCCC2
InChIInChI=1S/C12H13N3OSe/c13-6-8-10(16)15-11(17)9(7-14)12(8)4-2-1-3-5-12/h8,17H,1-5H2,(H,15,16)
InChIKeyRYHHIFBSSYUTGE-UHFFFAOYSA-N
MW294.22 g/mol
LogP0.84
Rot. Bonds

About 2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 5073818) has the molecular formula C12H13N3OSe and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID5073818
Molecular FormulaC12H13N3OSe
Molecular Weight294.22 g/mol
Exact Mass295.02
IUPAC Name2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESN#CC1=C([SeH])NC(=O)C(C#N)C12CCCCC2
InChIInChI=1S/C12H13N3OSe/c13-6-8-10(16)15-11(17)9(7-14)12(8)4-2-1-3-5-12/h8,17H,1-5H2,(H,15,16)
InChIKeyRYHHIFBSSYUTGE-UHFFFAOYSA-N
XLogP0.84
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of 2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 5073818) is 2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is N#CC1=C([SeH])NC(=O)C(C#N)C12CCCCC2.
What is the InChIKey of 2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is RYHHIFBSSYUTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OSe/c13-6-8-10(16)15-11(17)9(7-14)12(8)4-2-1-3-5-12/h8,17H,1-5H2,(H,15,16).
What are the key properties of 2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 294.22 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 5073818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).