methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate

C9H7FN2O3 — CID 14836999

IUPACmethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(=O)n(CC#N)c1
InChIInChI=1S/C9H7FN2O3/c1-15-9(14)6-4-7(10)8(13)12(5-6)3-2-11/h4-5H,3H2,1H3
InChIKeyHWRKDHRMHQEHOV-UHFFFAOYSA-N
MW210.16 g/mol
LogP0.30
Rot. Bonds2

About methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate

methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate (PubChem CID 14836999) has the molecular formula C9H7FN2O3 and a molecular weight of 210.16 g/mol. Its IUPAC name is methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate
PubChem CID14836999
Molecular FormulaC9H7FN2O3
Molecular Weight210.16 g/mol
Exact Mass210.04
IUPAC Namemethyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(=O)n(CC#N)c1
InChIInChI=1S/C9H7FN2O3/c1-15-9(14)6-4-7(10)8(13)12(5-6)3-2-11/h4-5H,3H2,1H3
InChIKeyHWRKDHRMHQEHOV-UHFFFAOYSA-N
XLogP0.30
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate (CID 14836999) is methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate is COC(=O)c1cc(F)c(=O)n(CC#N)c1.
What is the InChIKey of methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
The InChIKey is HWRKDHRMHQEHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O3/c1-15-9(14)6-4-7(10)8(13)12(5-6)3-2-11/h4-5H,3H2,1H3.
What are the key properties of methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate has a molecular weight of 210.16 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 14836999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).