diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate

C15H18N2O5 — CID 590692

IUPACdiethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate
SMILESCCOC(=O)C(C#N)C(C#N)(C(=O)OCC)C1CCCC1=O
InChIInChI=1S/C15H18N2O5/c1-3-21-13(19)11(8-16)15(9-17,14(20)22-4-2)10-6-5-7-12(10)18/h10-11H,3-7H2,1-2H3
InChIKeyWVLDYTJHIJRKCI-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.13
Rot. Bonds6

About diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate

diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate (PubChem CID 590692) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate.

Molecular Properties

Compound Namediethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate
PubChem CID590692
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Namediethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate
SMILESCCOC(=O)C(C#N)C(C#N)(C(=O)OCC)C1CCCC1=O
InChIInChI=1S/C15H18N2O5/c1-3-21-13(19)11(8-16)15(9-17,14(20)22-4-2)10-6-5-7-12(10)18/h10-11H,3-7H2,1-2H3
InChIKeyWVLDYTJHIJRKCI-UHFFFAOYSA-N
XLogP1.13
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate?
The IUPAC name of diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate (CID 590692) is diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate.
What is the SMILES notation for diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate?
The canonical SMILES for diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate is CCOC(=O)C(C#N)C(C#N)(C(=O)OCC)C1CCCC1=O.
What is the InChIKey of diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate?
The InChIKey is WVLDYTJHIJRKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-3-21-13(19)11(8-16)15(9-17,14(20)22-4-2)10-6-5-7-12(10)18/h10-11H,3-7H2,1-2H3.
What are the key properties of diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate?
diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate has a molecular weight of 306.32 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-dicyano-2-(2-oxocyclopentyl)butanedioate is sourced from PubChem (CID 590692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).