methyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate

C13H9F2NO3 — CID 166563661

IUPACmethyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H9F2NO3/c1-19-13(18)8-2-5-12(17)16(7-8)9-3-4-10(14)11(15)6-9/h2-7H,1H3
InChIKeyUCEKGTDYTBUHBB-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.90
Rot. Bonds2

About methyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate

methyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate (PubChem CID 166563661) has the molecular formula C13H9F2NO3 and a molecular weight of 265.22 g/mol. Its IUPAC name is methyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate
PubChem CID166563661
Molecular FormulaC13H9F2NO3
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Namemethyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H9F2NO3/c1-19-13(18)8-2-5-12(17)16(7-8)9-3-4-10(14)11(15)6-9/h2-7H,1H3
InChIKeyUCEKGTDYTBUHBB-UHFFFAOYSA-N
XLogP1.90
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate (CID 166563661) is methyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of methyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate?
The InChIKey is UCEKGTDYTBUHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO3/c1-19-13(18)8-2-5-12(17)16(7-8)9-3-4-10(14)11(15)6-9/h2-7H,1H3.
What are the key properties of methyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate?
methyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate has a molecular weight of 265.22 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-difluorophenyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 166563661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).