methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate

C8H8FNO3 — CID 156525361

IUPACmethyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(CF)c1
InChIInChI=1S/C8H8FNO3/c1-13-8(12)6-2-3-7(11)10(4-6)5-9/h2-4H,5H2,1H3
InChIKeyQNJKLDHHSNMBHI-UHFFFAOYSA-N
MW185.15 g/mol
LogP0.56
Rot. Bonds2

About methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate

methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate (PubChem CID 156525361) has the molecular formula C8H8FNO3 and a molecular weight of 185.15 g/mol. Its IUPAC name is methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate
PubChem CID156525361
Molecular FormulaC8H8FNO3
Molecular Weight185.15 g/mol
Exact Mass185.05
IUPAC Namemethyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(CF)c1
InChIInChI=1S/C8H8FNO3/c1-13-8(12)6-2-3-7(11)10(4-6)5-9/h2-4H,5H2,1H3
InChIKeyQNJKLDHHSNMBHI-UHFFFAOYSA-N
XLogP0.56
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate (CID 156525361) is methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(CF)c1.
What is the InChIKey of methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate?
The InChIKey is QNJKLDHHSNMBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO3/c1-13-8(12)6-2-3-7(11)10(4-6)5-9/h2-4H,5H2,1H3.
What are the key properties of methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate?
methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate has a molecular weight of 185.15 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 156525361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).