ethyl 2-cyanoacetate

C5H7NO2 — CID 7764

IUPACethyl 2-cyanoacetate
SMILESCCOC(=O)CC#N
InChIInChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3
InChIKeyZIUSEGSNTOUIPT-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.46
Rot. Bonds2

About ethyl 2-cyanoacetate

ethyl 2-cyanoacetate (PubChem CID 7764) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is ethyl 2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-cyanoacetate
PubChem CID7764
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Nameethyl 2-cyanoacetate
SMILESCCOC(=O)CC#N
InChIInChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3
InChIKeyZIUSEGSNTOUIPT-UHFFFAOYSA-N
XLogP0.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-cyanoacetate 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 ethyl 2-cyanoacetate?
The IUPAC name of ethyl 2-cyanoacetate (CID 7764) is ethyl 2-cyanoacetate.
What is the SMILES notation for ethyl 2-cyanoacetate?
The canonical SMILES for ethyl 2-cyanoacetate is CCOC(=O)CC#N.
What is the InChIKey of ethyl 2-cyanoacetate?
The InChIKey is ZIUSEGSNTOUIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3.
What are the key properties of ethyl 2-cyanoacetate?
ethyl 2-cyanoacetate has a molecular weight of 113.12 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyanoacetate is sourced from PubChem (CID 7764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).