diethyl 2-(1-cyanoethenylamino)propanedioate

C10H14N2O4 — CID 88920536

IUPACdiethyl 2-(1-cyanoethenylamino)propanedioate
SMILESC=C(C#N)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-4-15-9(13)8(10(14)16-5-2)12-7(3)6-11/h8,12H,3-5H2,1-2H3
InChIKeyJIDSYPDOUXXFOG-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.11
Rot. Bonds6

About diethyl 2-(1-cyanoethenylamino)propanedioate

diethyl 2-(1-cyanoethenylamino)propanedioate (PubChem CID 88920536) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is diethyl 2-(1-cyanoethenylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-cyanoethenylamino)propanedioate
PubChem CID88920536
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namediethyl 2-(1-cyanoethenylamino)propanedioate
SMILESC=C(C#N)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-4-15-9(13)8(10(14)16-5-2)12-7(3)6-11/h8,12H,3-5H2,1-2H3
InChIKeyJIDSYPDOUXXFOG-UHFFFAOYSA-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-(1-cyanoethenylamino)propanedioate?
The IUPAC name of diethyl 2-(1-cyanoethenylamino)propanedioate (CID 88920536) is diethyl 2-(1-cyanoethenylamino)propanedioate.
What is the SMILES notation for diethyl 2-(1-cyanoethenylamino)propanedioate?
The canonical SMILES for diethyl 2-(1-cyanoethenylamino)propanedioate is C=C(C#N)NC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(1-cyanoethenylamino)propanedioate?
The InChIKey is JIDSYPDOUXXFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-4-15-9(13)8(10(14)16-5-2)12-7(3)6-11/h8,12H,3-5H2,1-2H3.
What are the key properties of diethyl 2-(1-cyanoethenylamino)propanedioate?
diethyl 2-(1-cyanoethenylamino)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-(1-cyanoethenylamino)propanedioate is sourced from PubChem (CID 88920536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).