methyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate

C14H11F2NO3 — CID 59362827

IUPACmethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C14H11F2NO3/c1-20-14(19)10-3-2-6-17(13(10)18)8-9-4-5-11(15)12(16)7-9/h2-7H,8H2,1H3
InChIKeyKPTBRNBQIFSESB-UHFFFAOYSA-N
MW279.24 g/mol
LogP1.96
Rot. Bonds3

About methyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate

methyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate (PubChem CID 59362827) has the molecular formula C14H11F2NO3 and a molecular weight of 279.24 g/mol. Its IUPAC name is methyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate
PubChem CID59362827
Molecular FormulaC14H11F2NO3
Molecular Weight279.24 g/mol
Exact Mass279.07
IUPAC Namemethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C14H11F2NO3/c1-20-14(19)10-3-2-6-17(13(10)18)8-9-4-5-11(15)12(16)7-9/h2-7H,8H2,1H3
InChIKeyKPTBRNBQIFSESB-UHFFFAOYSA-N
XLogP1.96
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 51.96
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)methyl]-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate (CID 59362827) is methyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate is COC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of methyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate?
The InChIKey is KPTBRNBQIFSESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3/c1-20-14(19)10-3-2-6-17(13(10)18)8-9-4-5-11(15)12(16)7-9/h2-7H,8H2,1H3.
What are the key properties of methyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate?
methyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate has a molecular weight of 279.24 g/mol, XLogP of 1.96, 3 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)methyl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 59362827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).