ethyl 2,3-dicyanopropanoate

C7H8N2O2 — CID 10725530

IUPACethyl 2,3-dicyanopropanoate
SMILESCCOC(=O)C(C#N)CC#N
InChIInChI=1S/C7H8N2O2/c1-2-11-7(10)6(5-9)3-4-8/h6H,2-3H2,1H3
InChIKeyNPZOLWMDTPEVEI-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.60
Rot. Bonds3

About ethyl 2,3-dicyanopropanoate

ethyl 2,3-dicyanopropanoate (PubChem CID 10725530) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is ethyl 2,3-dicyanopropanoate.

Molecular Properties

Compound Nameethyl 2,3-dicyanopropanoate
PubChem CID10725530
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Nameethyl 2,3-dicyanopropanoate
SMILESCCOC(=O)C(C#N)CC#N
InChIInChI=1S/C7H8N2O2/c1-2-11-7(10)6(5-9)3-4-8/h6H,2-3H2,1H3
InChIKeyNPZOLWMDTPEVEI-UHFFFAOYSA-N
XLogP0.60
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dicyanopropanoate?
The IUPAC name of ethyl 2,3-dicyanopropanoate (CID 10725530) is ethyl 2,3-dicyanopropanoate.
What is the SMILES notation for ethyl 2,3-dicyanopropanoate?
The canonical SMILES for ethyl 2,3-dicyanopropanoate is CCOC(=O)C(C#N)CC#N.
What is the InChIKey of ethyl 2,3-dicyanopropanoate?
The InChIKey is NPZOLWMDTPEVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-2-11-7(10)6(5-9)3-4-8/h6H,2-3H2,1H3.
What are the key properties of ethyl 2,3-dicyanopropanoate?
ethyl 2,3-dicyanopropanoate has a molecular weight of 152.15 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dicyanopropanoate is sourced from PubChem (CID 10725530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).