diethyl 2-(2-cyanobut-2-enylamino)propanedioate

C12H18N2O4 — CID 91414927

IUPACdiethyl 2-(2-cyanobut-2-enylamino)propanedioate
SMILESCC=C(C#N)CNC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18N2O4/c1-4-9(7-13)8-14-10(11(15)17-5-2)12(16)18-6-3/h4,10,14H,5-6,8H2,1-3H3
InChIKeyJPAOEXSVZXJRON-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.54
Rot. Bonds7

About diethyl 2-(2-cyanobut-2-enylamino)propanedioate

diethyl 2-(2-cyanobut-2-enylamino)propanedioate (PubChem CID 91414927) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is diethyl 2-(2-cyanobut-2-enylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyanobut-2-enylamino)propanedioate
PubChem CID91414927
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namediethyl 2-(2-cyanobut-2-enylamino)propanedioate
SMILESCC=C(C#N)CNC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18N2O4/c1-4-9(7-13)8-14-10(11(15)17-5-2)12(16)18-6-3/h4,10,14H,5-6,8H2,1-3H3
InChIKeyJPAOEXSVZXJRON-UHFFFAOYSA-N
XLogP0.54
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.54
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-(2-cyanobut-2-enylamino)propanedioate?
The IUPAC name of diethyl 2-(2-cyanobut-2-enylamino)propanedioate (CID 91414927) is diethyl 2-(2-cyanobut-2-enylamino)propanedioate.
What is the SMILES notation for diethyl 2-(2-cyanobut-2-enylamino)propanedioate?
The canonical SMILES for diethyl 2-(2-cyanobut-2-enylamino)propanedioate is CC=C(C#N)CNC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-cyanobut-2-enylamino)propanedioate?
The InChIKey is JPAOEXSVZXJRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-9(7-13)8-14-10(11(15)17-5-2)12(16)18-6-3/h4,10,14H,5-6,8H2,1-3H3.
What are the key properties of diethyl 2-(2-cyanobut-2-enylamino)propanedioate?
diethyl 2-(2-cyanobut-2-enylamino)propanedioate has a molecular weight of 254.29 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyanobut-2-enylamino)propanedioate is sourced from PubChem (CID 91414927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).