ethyl 2,2-dicyanoacetate

C6H6N2O2 — CID 13133239

IUPACethyl 2,2-dicyanoacetate
SMILESCCOC(=O)C(C#N)C#N
InChIInChI=1S/C6H6N2O2/c1-2-10-6(9)5(3-7)4-8/h5H,2H2,1H3
InChIKeyRZENCBUPDBAVRW-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.21
Rot. Bonds2

About ethyl 2,2-dicyanoacetate

ethyl 2,2-dicyanoacetate (PubChem CID 13133239) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is ethyl 2,2-dicyanoacetate.

Molecular Properties

Compound Nameethyl 2,2-dicyanoacetate
PubChem CID13133239
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Nameethyl 2,2-dicyanoacetate
SMILESCCOC(=O)C(C#N)C#N
InChIInChI=1S/C6H6N2O2/c1-2-10-6(9)5(3-7)4-8/h5H,2H2,1H3
InChIKeyRZENCBUPDBAVRW-UHFFFAOYSA-N
XLogP0.21
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dicyanoacetate?
The IUPAC name of ethyl 2,2-dicyanoacetate (CID 13133239) is ethyl 2,2-dicyanoacetate.
What is the SMILES notation for ethyl 2,2-dicyanoacetate?
The canonical SMILES for ethyl 2,2-dicyanoacetate is CCOC(=O)C(C#N)C#N.
What is the InChIKey of ethyl 2,2-dicyanoacetate?
The InChIKey is RZENCBUPDBAVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-2-10-6(9)5(3-7)4-8/h5H,2H2,1H3.
What are the key properties of ethyl 2,2-dicyanoacetate?
ethyl 2,2-dicyanoacetate has a molecular weight of 138.13 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dicyanoacetate is sourced from PubChem (CID 13133239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).