diethyl 2-(2,2-dicyanoethenylamino)propanedioate

C11H13N3O4 — CID 46506557

IUPACdiethyl 2-(2,2-dicyanoethenylamino)propanedioate
SMILESCCOC(=O)C(NC=C(C#N)C#N)C(=O)OCC
InChIInChI=1S/C11H13N3O4/c1-3-17-10(15)9(11(16)18-4-2)14-7-8(5-12)6-13/h7,9,14H,3-4H2,1-2H3
InChIKeyXEPFPPZMNJDPLD-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.00
Rot. Bonds6

About diethyl 2-(2,2-dicyanoethenylamino)propanedioate

diethyl 2-(2,2-dicyanoethenylamino)propanedioate (PubChem CID 46506557) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is diethyl 2-(2,2-dicyanoethenylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2-dicyanoethenylamino)propanedioate
PubChem CID46506557
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Namediethyl 2-(2,2-dicyanoethenylamino)propanedioate
SMILESCCOC(=O)C(NC=C(C#N)C#N)C(=O)OCC
InChIInChI=1S/C11H13N3O4/c1-3-17-10(15)9(11(16)18-4-2)14-7-8(5-12)6-13/h7,9,14H,3-4H2,1-2H3
InChIKeyXEPFPPZMNJDPLD-UHFFFAOYSA-N
XLogP0.00
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2-dicyanoethenylamino)propanedioate?
The IUPAC name of diethyl 2-(2,2-dicyanoethenylamino)propanedioate (CID 46506557) is diethyl 2-(2,2-dicyanoethenylamino)propanedioate.
What is the SMILES notation for diethyl 2-(2,2-dicyanoethenylamino)propanedioate?
The canonical SMILES for diethyl 2-(2,2-dicyanoethenylamino)propanedioate is CCOC(=O)C(NC=C(C#N)C#N)C(=O)OCC.
What is the InChIKey of diethyl 2-(2,2-dicyanoethenylamino)propanedioate?
The InChIKey is XEPFPPZMNJDPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-3-17-10(15)9(11(16)18-4-2)14-7-8(5-12)6-13/h7,9,14H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2,2-dicyanoethenylamino)propanedioate?
diethyl 2-(2,2-dicyanoethenylamino)propanedioate has a molecular weight of 251.24 g/mol, XLogP of 0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2-dicyanoethenylamino)propanedioate is sourced from PubChem (CID 46506557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).