diethyl 2-(dicyanomethyl)butanedioate

C11H14N2O4 — CID 11195758

IUPACdiethyl 2-(dicyanomethyl)butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C(C#N)C#N
InChIInChI=1S/C11H14N2O4/c1-3-16-10(14)5-9(8(6-12)7-13)11(15)17-4-2/h8-9H,3-5H2,1-2H3
InChIKeyKJRQKSRPPDDJPP-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.78
Rot. Bonds6

About diethyl 2-(dicyanomethyl)butanedioate

diethyl 2-(dicyanomethyl)butanedioate (PubChem CID 11195758) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is diethyl 2-(dicyanomethyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(dicyanomethyl)butanedioate
PubChem CID11195758
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namediethyl 2-(dicyanomethyl)butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C(C#N)C#N
InChIInChI=1S/C11H14N2O4/c1-3-16-10(14)5-9(8(6-12)7-13)11(15)17-4-2/h8-9H,3-5H2,1-2H3
InChIKeyKJRQKSRPPDDJPP-UHFFFAOYSA-N
XLogP0.78
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
carbon dioxide;triethyl hexane-1,2,3-tricarboxylate
CID 161249690
ethyl (3R)-3-cyanohexanoate
CID 129391759
ethyl 3-cyano-4-oxopentanoate
CID 166446729
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
diethyl (2R)-2-cyanopentanedioate
CID 51381364
ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate
CID 58052006
diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate
CID 10466903
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432
ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid
CID 139023956
1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid
CID 53248160
diethyl 2,4-dicyanopentanedioate
CID 15932776

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(dicyanomethyl)butanedioate?
The IUPAC name of diethyl 2-(dicyanomethyl)butanedioate (CID 11195758) is diethyl 2-(dicyanomethyl)butanedioate.
What is the SMILES notation for diethyl 2-(dicyanomethyl)butanedioate?
The canonical SMILES for diethyl 2-(dicyanomethyl)butanedioate is CCOC(=O)CC(C(=O)OCC)C(C#N)C#N.
What is the InChIKey of diethyl 2-(dicyanomethyl)butanedioate?
The InChIKey is KJRQKSRPPDDJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-16-10(14)5-9(8(6-12)7-13)11(15)17-4-2/h8-9H,3-5H2,1-2H3.
What are the key properties of diethyl 2-(dicyanomethyl)butanedioate?
diethyl 2-(dicyanomethyl)butanedioate has a molecular weight of 238.24 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(dicyanomethyl)butanedioate is sourced from PubChem (CID 11195758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).