diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate

C11H16N2O4 — CID 91309594

IUPACdiethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate
SMILESCCOC(=O)C(/N=C(\C)CC#N)C(=O)OCC
InChIInChI=1S/C11H16N2O4/c1-4-16-10(14)9(11(15)17-5-2)13-8(3)6-7-12/h9H,4-6H2,1-3H3/b13-8+
InChIKeyMWXBGQDYYUJCKO-MDWZMJQESA-N
MW240.26 g/mol
LogP0.86
Rot. Bonds6

About diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate

diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate (PubChem CID 91309594) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate
PubChem CID91309594
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namediethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate
SMILESCCOC(=O)C(/N=C(\C)CC#N)C(=O)OCC
InChIInChI=1S/C11H16N2O4/c1-4-16-10(14)9(11(15)17-5-2)13-8(3)6-7-12/h9H,4-6H2,1-3H3/b13-8+
InChIKeyMWXBGQDYYUJCKO-MDWZMJQESA-N
XLogP0.86
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3,6-diethoxy-5-methyl-2,5-dihydropyrazine-2-carboxylate
CID 342004
Diethyl 2-(1-ethoxyethylideneamino)propanedioate
CID 11481965
Ethyl 2-cyano-2-(1-ethoxypropylideneamino)acetate
CID 87287190
Diethyl 2-(2-cyanoethylideneamino)propanedioate
CID 90852298
Diethyl 2-(2-cyanopropylideneamino)propanedioate
CID 90879862
Diethyl 2-(2-cyanobutylideneamino)propanedioate
CID 90966553
Diethyl 2-(2-isocyanoethylideneamino)propanedioate
CID 91257182
Ethane;ethyl 3,6-dimethoxy-2,5-dihydropyrazine-2-carboxylate;propane
CID 143718669
Ethyl 3,6-diethoxy-2,5-dihydropyrazine-2-carboxylate
CID 11107525
Diethyl 2-(propan-2-ylideneamino)propanedioate
CID 177478434

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate?
The IUPAC name of diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate (CID 91309594) is diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate.
What is the SMILES notation for diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate?
The canonical SMILES for diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate is CCOC(=O)C(/N=C(\C)CC#N)C(=O)OCC.
What is the InChIKey of diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate?
The InChIKey is MWXBGQDYYUJCKO-MDWZMJQESA-N. The full InChI is InChI=1S/C11H16N2O4/c1-4-16-10(14)9(11(15)17-5-2)13-8(3)6-7-12/h9H,4-6H2,1-3H3/b13-8+.
What are the key properties of diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate?
diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate has a molecular weight of 240.26 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-cyanopropan-2-ylideneamino)propanedioate is sourced from PubChem (CID 91309594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).