formyl 2,2-dicyanoacetate

C5H2N2O3 — CID 102304875

IUPACformyl 2,2-dicyanoacetate
SMILESN#CC(C#N)C(=O)OC=O
InChIInChI=1S/C5H2N2O3/c6-1-4(2-7)5(9)10-3-8/h3-4H
InChIKeyIJRHSWYASIUVAU-UHFFFAOYSA-N
MW138.08 g/mol
LogP-0.65
Rot. Bonds2

About formyl 2,2-dicyanoacetate

formyl 2,2-dicyanoacetate (PubChem CID 102304875) has the molecular formula C5H2N2O3 and a molecular weight of 138.08 g/mol. Its IUPAC name is formyl 2,2-dicyanoacetate.

Molecular Properties

Compound Nameformyl 2,2-dicyanoacetate
PubChem CID102304875
Molecular FormulaC5H2N2O3
Molecular Weight138.08 g/mol
Exact Mass138.01
IUPAC Nameformyl 2,2-dicyanoacetate
SMILESN#CC(C#N)C(=O)OC=O
InChIInChI=1S/C5H2N2O3/c6-1-4(2-7)5(9)10-3-8/h3-4H
InChIKeyIJRHSWYASIUVAU-UHFFFAOYSA-N
XLogP-0.65
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.08
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 2,2-dicyanoacetate?
The IUPAC name of formyl 2,2-dicyanoacetate (CID 102304875) is formyl 2,2-dicyanoacetate.
What is the SMILES notation for formyl 2,2-dicyanoacetate?
The canonical SMILES for formyl 2,2-dicyanoacetate is N#CC(C#N)C(=O)OC=O.
What is the InChIKey of formyl 2,2-dicyanoacetate?
The InChIKey is IJRHSWYASIUVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2O3/c6-1-4(2-7)5(9)10-3-8/h3-4H.
What are the key properties of formyl 2,2-dicyanoacetate?
formyl 2,2-dicyanoacetate has a molecular weight of 138.08 g/mol, XLogP of -0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2,2-dicyanoacetate is sourced from PubChem (CID 102304875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).