ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate

C10H9FN2O2 — CID 104571398

IUPACethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate
SMILESCCOC(=O)C(C#N)c1ccc(F)cn1
InChIInChI=1S/C10H9FN2O2/c1-2-15-10(14)8(5-12)9-4-3-7(11)6-13-9/h3-4,6,8H,2H2,1H3
InChIKeyKHKPICHGFUIPAP-UHFFFAOYSA-N
MW208.19 g/mol
LogP1.39
Rot. Bonds3

About ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate

ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate (PubChem CID 104571398) has the molecular formula C10H9FN2O2 and a molecular weight of 208.19 g/mol. Its IUPAC name is ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate
PubChem CID104571398
Molecular FormulaC10H9FN2O2
Molecular Weight208.19 g/mol
Exact Mass208.06
IUPAC Nameethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate
SMILESCCOC(=O)C(C#N)c1ccc(F)cn1
InChIInChI=1S/C10H9FN2O2/c1-2-15-10(14)8(5-12)9-4-3-7(11)6-13-9/h3-4,6,8H,2H2,1H3
InChIKeyKHKPICHGFUIPAP-UHFFFAOYSA-N
XLogP1.39
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate (CID 104571398) is ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate is CCOC(=O)C(C#N)c1ccc(F)cn1.
What is the InChIKey of ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate?
The InChIKey is KHKPICHGFUIPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2/c1-2-15-10(14)8(5-12)9-4-3-7(11)6-13-9/h3-4,6,8H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate?
ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate has a molecular weight of 208.19 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate is sourced from PubChem (CID 104571398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).