(2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate

C8H5FN2O5 — CID 175023854

IUPAC(2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate
SMILESN#CCC(=O)OC(=O)C(C#N)OC(=O)CF
InChIInChI=1S/C8H5FN2O5/c9-3-7(13)15-5(4-11)8(14)16-6(12)1-2-10/h5H,1,3H2
InChIKeyMXXSLFHNNUMPSL-UHFFFAOYSA-N
MW228.13 g/mol
LogP-0.63
Rot. Bonds4

About (2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate

(2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate (PubChem CID 175023854) has the molecular formula C8H5FN2O5 and a molecular weight of 228.13 g/mol. Its IUPAC name is (2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate.

Molecular Properties

Compound Name(2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate
PubChem CID175023854
Molecular FormulaC8H5FN2O5
Molecular Weight228.13 g/mol
Exact Mass228.02
IUPAC Name(2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate
SMILESN#CCC(=O)OC(=O)C(C#N)OC(=O)CF
InChIInChI=1S/C8H5FN2O5/c9-3-7(13)15-5(4-11)8(14)16-6(12)1-2-10/h5H,1,3H2
InChIKeyMXXSLFHNNUMPSL-UHFFFAOYSA-N
XLogP-0.63
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate?
The IUPAC name of (2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate (CID 175023854) is (2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate.
What is the SMILES notation for (2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate?
The canonical SMILES for (2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate is N#CCC(=O)OC(=O)C(C#N)OC(=O)CF.
What is the InChIKey of (2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate?
The InChIKey is MXXSLFHNNUMPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O5/c9-3-7(13)15-5(4-11)8(14)16-6(12)1-2-10/h5H,1,3H2.
What are the key properties of (2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate?
(2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate has a molecular weight of 228.13 g/mol, XLogP of -0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanoacetyl) 2-cyano-2-(2-fluoroacetyl)oxyacetate is sourced from PubChem (CID 175023854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).