diethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate

C10H14N2O4 — CID 10955252

IUPACdiethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate
SMILESCCOC(=O)C(N/C=C\C#N)C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-3-15-9(13)8(10(14)16-4-2)12-7-5-6-11/h5,7-8,12H,3-4H2,1-2H3/b7-5-
InChIKeyDRRYQZVIVAXIKJ-ALCCZGGFSA-N
MW226.23 g/mol
LogP0.11
Rot. Bonds6

About diethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate

diethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate (PubChem CID 10955252) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is diethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate
PubChem CID10955252
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namediethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate
SMILESCCOC(=O)C(N/C=C\C#N)C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-3-15-9(13)8(10(14)16-4-2)12-7-5-6-11/h5,7-8,12H,3-4H2,1-2H3/b7-5-
InChIKeyDRRYQZVIVAXIKJ-ALCCZGGFSA-N
XLogP0.11
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(Z)-2-cyanoethenyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate (CID 10955252) is diethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate is CCOC(=O)C(N/C=C\C#N)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate?
The InChIKey is DRRYQZVIVAXIKJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-15-9(13)8(10(14)16-4-2)12-7-5-6-11/h5,7-8,12H,3-4H2,1-2H3/b7-5-.
What are the key properties of diethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate?
diethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate has a molecular weight of 226.23 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(Z)-2-cyanoethenyl]amino]propanedioate is sourced from PubChem (CID 10955252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).