ethyl 4-cyano-6-fluoropyridine-3-carboxylate

C9H7FN2O2 — CID 130863255

IUPACethyl 4-cyano-6-fluoropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(F)cc1C#N
InChIInChI=1S/C9H7FN2O2/c1-2-14-9(13)7-5-12-8(10)3-6(7)4-11/h3,5H,2H2,1H3
InChIKeyPUTGUEWPZYBPOM-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.27
Rot. Bonds2

About ethyl 4-cyano-6-fluoropyridine-3-carboxylate

ethyl 4-cyano-6-fluoropyridine-3-carboxylate (PubChem CID 130863255) has the molecular formula C9H7FN2O2 and a molecular weight of 194.16 g/mol. Its IUPAC name is ethyl 4-cyano-6-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-6-fluoropyridine-3-carboxylate
PubChem CID130863255
Molecular FormulaC9H7FN2O2
Molecular Weight194.16 g/mol
Exact Mass194.05
IUPAC Nameethyl 4-cyano-6-fluoropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(F)cc1C#N
InChIInChI=1S/C9H7FN2O2/c1-2-14-9(13)7-5-12-8(10)3-6(7)4-11/h3,5H,2H2,1H3
InChIKeyPUTGUEWPZYBPOM-UHFFFAOYSA-N
XLogP1.27
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953
ethyl 4-cyano-6-cyclopropylpyridine-3-carboxylate
CID 172556928
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 5-cyano-6-methylsulfanylpyridine-3-carboxylate
CID 54004334
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate
CID 134645254
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
ethyl 2-cyano-5-methylpyridine-3-carboxylate
CID 117275747
ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-6-fluoropyridine-3-carboxylate?
The IUPAC name of ethyl 4-cyano-6-fluoropyridine-3-carboxylate (CID 130863255) is ethyl 4-cyano-6-fluoropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-cyano-6-fluoropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-cyano-6-fluoropyridine-3-carboxylate is CCOC(=O)c1cnc(F)cc1C#N.
What is the InChIKey of ethyl 4-cyano-6-fluoropyridine-3-carboxylate?
The InChIKey is PUTGUEWPZYBPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2/c1-2-14-9(13)7-5-12-8(10)3-6(7)4-11/h3,5H,2H2,1H3.
What are the key properties of ethyl 4-cyano-6-fluoropyridine-3-carboxylate?
ethyl 4-cyano-6-fluoropyridine-3-carboxylate has a molecular weight of 194.16 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-6-fluoropyridine-3-carboxylate is sourced from PubChem (CID 130863255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).