diethyl 2-(2-cyanoprop-1-enylamino)propanedioate

C11H16N2O4 — CID 86643609

IUPACdiethyl 2-(2-cyanoprop-1-enylamino)propanedioate
SMILESCCOC(=O)C(NC=C(C)C#N)C(=O)OCC
InChIInChI=1S/C11H16N2O4/c1-4-16-10(14)9(11(15)17-5-2)13-7-8(3)6-12/h7,9,13H,4-5H2,1-3H3
InChIKeyNHCZMMDBWAMVGF-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.50
Rot. Bonds6

About diethyl 2-(2-cyanoprop-1-enylamino)propanedioate

diethyl 2-(2-cyanoprop-1-enylamino)propanedioate (PubChem CID 86643609) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is diethyl 2-(2-cyanoprop-1-enylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyanoprop-1-enylamino)propanedioate
PubChem CID86643609
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namediethyl 2-(2-cyanoprop-1-enylamino)propanedioate
SMILESCCOC(=O)C(NC=C(C)C#N)C(=O)OCC
InChIInChI=1S/C11H16N2O4/c1-4-16-10(14)9(11(15)17-5-2)13-7-8(3)6-12/h7,9,13H,4-5H2,1-3H3
InChIKeyNHCZMMDBWAMVGF-UHFFFAOYSA-N
XLogP0.50
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.50
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-cyanoprop-1-enylamino)propanedioate?
The IUPAC name of diethyl 2-(2-cyanoprop-1-enylamino)propanedioate (CID 86643609) is diethyl 2-(2-cyanoprop-1-enylamino)propanedioate.
What is the SMILES notation for diethyl 2-(2-cyanoprop-1-enylamino)propanedioate?
The canonical SMILES for diethyl 2-(2-cyanoprop-1-enylamino)propanedioate is CCOC(=O)C(NC=C(C)C#N)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-cyanoprop-1-enylamino)propanedioate?
The InChIKey is NHCZMMDBWAMVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-4-16-10(14)9(11(15)17-5-2)13-7-8(3)6-12/h7,9,13H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(2-cyanoprop-1-enylamino)propanedioate?
diethyl 2-(2-cyanoprop-1-enylamino)propanedioate has a molecular weight of 240.26 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyanoprop-1-enylamino)propanedioate is sourced from PubChem (CID 86643609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).