ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate

C11H14N4O2 — CID 110190559

IUPACethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C=C(C#N)C#N)CC1
InChIInChI=1S/C11H14N4O2/c1-2-17-11(16)15-5-3-14(4-6-15)9-10(7-12)8-13/h9H,2-6H2,1H3
InChIKeyWAJBWHFHEFHPDA-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.69
Rot. Bonds2

About ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate

ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate (PubChem CID 110190559) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate
PubChem CID110190559
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Nameethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C=C(C#N)C#N)CC1
InChIInChI=1S/C11H14N4O2/c1-2-17-11(16)15-5-3-14(4-6-15)9-10(7-12)8-13/h9H,2-6H2,1H3
InChIKeyWAJBWHFHEFHPDA-UHFFFAOYSA-N
XLogP0.69
TPSA80.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate (CID 110190559) is ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C=C(C#N)C#N)CC1.
What is the InChIKey of ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate?
The InChIKey is WAJBWHFHEFHPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-2-17-11(16)15-5-3-14(4-6-15)9-10(7-12)8-13/h9H,2-6H2,1H3.
What are the key properties of ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate?
ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate has a molecular weight of 234.26 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate is sourced from PubChem (CID 110190559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).