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

C16H20N2O5 — CID 566341

IUPACdiethyl 2,3-dicyano-2-(2-oxocyclohexyl)butanedioate
SMILESCCOC(=O)C(C#N)C(C#N)(C(=O)OCC)C1CCCCC1=O
InChIInChI=1S/C16H20N2O5/c1-3-22-14(20)12(9-17)16(10-18,15(21)23-4-2)11-7-5-6-8-13(11)19/h11-12H,3-8H2,1-2H3
InChIKeyKQCUCXKRRZHPAB-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.52
Rot. Bonds6

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

diethyl 2,3-dicyano-2-(2-oxocyclohexyl)butanedioate (PubChem CID 566341) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is diethyl 2,3-dicyano-2-(2-oxocyclohexyl)butanedioate.

Molecular Properties

Compound Namediethyl 2,3-dicyano-2-(2-oxocyclohexyl)butanedioate
PubChem CID566341
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namediethyl 2,3-dicyano-2-(2-oxocyclohexyl)butanedioate
SMILESCCOC(=O)C(C#N)C(C#N)(C(=O)OCC)C1CCCCC1=O
InChIInChI=1S/C16H20N2O5/c1-3-22-14(20)12(9-17)16(10-18,15(21)23-4-2)11-7-5-6-8-13(11)19/h11-12H,3-8H2,1-2H3
InChIKeyKQCUCXKRRZHPAB-UHFFFAOYSA-N
XLogP1.52
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl 2,3-dicyano-2-(2-oxocyclohexyl)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-oxocyclohexyl)butanedioate?
The IUPAC name of diethyl 2,3-dicyano-2-(2-oxocyclohexyl)butanedioate (CID 566341) is diethyl 2,3-dicyano-2-(2-oxocyclohexyl)butanedioate.
What is the SMILES notation for diethyl 2,3-dicyano-2-(2-oxocyclohexyl)butanedioate?
The canonical SMILES for diethyl 2,3-dicyano-2-(2-oxocyclohexyl)butanedioate is CCOC(=O)C(C#N)C(C#N)(C(=O)OCC)C1CCCCC1=O.
What is the InChIKey of diethyl 2,3-dicyano-2-(2-oxocyclohexyl)butanedioate?
The InChIKey is KQCUCXKRRZHPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-3-22-14(20)12(9-17)16(10-18,15(21)23-4-2)11-7-5-6-8-13(11)19/h11-12H,3-8H2,1-2H3.
What are the key properties of diethyl 2,3-dicyano-2-(2-oxocyclohexyl)butanedioate?
diethyl 2,3-dicyano-2-(2-oxocyclohexyl)butanedioate has a molecular weight of 320.35 g/mol, XLogP of 1.52, 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-oxocyclohexyl)butanedioate is sourced from PubChem (CID 566341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).