methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate

C14H11BrFNO3 — CID 47018204

IUPACmethyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2ccc(Br)cc2F)c1
InChIInChI=1S/C14H11BrFNO3/c1-20-14(19)10-3-5-13(18)17(8-10)7-9-2-4-11(15)6-12(9)16/h2-6,8H,7H2,1H3
InChIKeyYKIZPWLJHWFZTG-UHFFFAOYSA-N
MW340.15 g/mol
LogP2.58
Rot. Bonds3

About methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate

methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate (PubChem CID 47018204) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate
PubChem CID47018204
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Namemethyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2ccc(Br)cc2F)c1
InChIInChI=1S/C14H11BrFNO3/c1-20-14(19)10-3-5-13(18)17(8-10)7-9-2-4-11(15)6-12(9)16/h2-6,8H,7H2,1H3
InChIKeyYKIZPWLJHWFZTG-UHFFFAOYSA-N
XLogP2.58
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate (CID 47018204) is methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(Cc2ccc(Br)cc2F)c1.
What is the InChIKey of methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is YKIZPWLJHWFZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c1-20-14(19)10-3-5-13(18)17(8-10)7-9-2-4-11(15)6-12(9)16/h2-6,8H,7H2,1H3.
What are the key properties of methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate?
methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 340.15 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 47018204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).