diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate

C13H18N2O4 — CID 90768372

IUPACdiethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate
SMILESCCOC(=O)C(/N=C/C(C#N)C1CC1)C(=O)OCC
InChIInChI=1S/C13H18N2O4/c1-3-18-12(16)11(13(17)19-4-2)15-8-10(7-14)9-5-6-9/h8-11H,3-6H2,1-2H3/b15-8+
InChIKeyXYOSJFPLMYIAAB-OVCLIPMQSA-N
MW266.30 g/mol
LogP1.10
Rot. Bonds7

About diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate

diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate (PubChem CID 90768372) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate
PubChem CID90768372
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namediethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate
SMILESCCOC(=O)C(/N=C/C(C#N)C1CC1)C(=O)OCC
InChIInChI=1S/C13H18N2O4/c1-3-18-12(16)11(13(17)19-4-2)15-8-10(7-14)9-5-6-9/h8-11H,3-6H2,1-2H3/b15-8+
InChIKeyXYOSJFPLMYIAAB-OVCLIPMQSA-N
XLogP1.10
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.10
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'}

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Related Compounds

Diethyl 2-(2-cyanopropylideneamino)propanedioate
CID 90879862
Diethyl 2-(2-cyanobutylideneamino)propanedioate
CID 90966553
Dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate
CID 91131967

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate?
The IUPAC name of diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate (CID 90768372) is diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate?
The canonical SMILES for diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate is CCOC(=O)C(/N=C/C(C#N)C1CC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate?
The InChIKey is XYOSJFPLMYIAAB-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-18-12(16)11(13(17)19-4-2)15-8-10(7-14)9-5-6-9/h8-11H,3-6H2,1-2H3/b15-8+.
What are the key properties of diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate?
diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate has a molecular weight of 266.30 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate is sourced from PubChem (CID 90768372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).