ethyl 2-cyanoacetate

C5H6NO2+ — CID 13007964

IUPACethyl 2-cyanoacetate
SMILESCCOC(=O)[CH+]C#N
InChIInChI=1S/C5H6NO2/c1-2-8-5(7)3-4-6/h3H,2H2,1H3/q+1
InChIKeyMKCBKKWOUAGDLN-UHFFFAOYSA-N
MW112.11 g/mol
LogP0.28
Rot. Bonds2

About ethyl 2-cyanoacetate

ethyl 2-cyanoacetate (PubChem CID 13007964) has the molecular formula C5H6NO2+ and a molecular weight of 112.11 g/mol. Its IUPAC name is ethyl 2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-cyanoacetate
PubChem CID13007964
Molecular FormulaC5H6NO2+
Molecular Weight112.11 g/mol
Exact Mass112.04
IUPAC Nameethyl 2-cyanoacetate
SMILESCCOC(=O)[CH+]C#N
InChIInChI=1S/C5H6NO2/c1-2-8-5(7)3-4-6/h3H,2H2,1H3/q+1
InChIKeyMKCBKKWOUAGDLN-UHFFFAOYSA-N
XLogP0.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.11
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
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acetonitrile;ethyl acetate
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bis(acetonitrile);ethyl acetate
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ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
ethyl hydrogen carbonate;thiocyanic acid
CID 172772305
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyanoacetate?
The IUPAC name of ethyl 2-cyanoacetate (CID 13007964) is ethyl 2-cyanoacetate.
What is the SMILES notation for ethyl 2-cyanoacetate?
The canonical SMILES for ethyl 2-cyanoacetate is CCOC(=O)[CH+]C#N.
What is the InChIKey of ethyl 2-cyanoacetate?
The InChIKey is MKCBKKWOUAGDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6NO2/c1-2-8-5(7)3-4-6/h3H,2H2,1H3/q+1.
What are the key properties of ethyl 2-cyanoacetate?
ethyl 2-cyanoacetate has a molecular weight of 112.11 g/mol, XLogP of 0.28, 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 13007964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).