ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate

C15H16N2O2Se — CID 102078670

IUPACethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\[Se]CCCN1c1ccccc1
InChIInChI=1S/C15H16N2O2Se/c1-2-19-15(18)13(11-16)14-17(9-6-10-20-14)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-10H2,1H3/b14-13-
InChIKeyOEDQFMZEGCGCOA-YPKPFQOOSA-N
MW335.27 g/mol
LogP2.32
Rot. Bonds3

About ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate

ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate (PubChem CID 102078670) has the molecular formula C15H16N2O2Se and a molecular weight of 335.27 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate
PubChem CID102078670
Molecular FormulaC15H16N2O2Se
Molecular Weight335.27 g/mol
Exact Mass336.04
IUPAC Nameethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\[Se]CCCN1c1ccccc1
InChIInChI=1S/C15H16N2O2Se/c1-2-19-15(18)13(11-16)14-17(9-6-10-20-14)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-10H2,1H3/b14-13-
InChIKeyOEDQFMZEGCGCOA-YPKPFQOOSA-N
XLogP2.32
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate (CID 102078670) is ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate is CCOC(=O)/C(C#N)=C1\[Se]CCCN1c1ccccc1.
What is the InChIKey of ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate?
The InChIKey is OEDQFMZEGCGCOA-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H16N2O2Se/c1-2-19-15(18)13(11-16)14-17(9-6-10-20-14)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-10H2,1H3/b14-13-.
What are the key properties of ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate?
ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate has a molecular weight of 335.27 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate is sourced from PubChem (CID 102078670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).