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

C14H11BrFNO4 — CID 67112145

IUPAC(4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate
SMILESCn1cc(C(=O)OCc2ccc(Br)cc2F)c(O)cc1=O
InChIInChI=1S/C14H11BrFNO4/c1-17-6-10(12(18)5-13(17)19)14(20)21-7-8-2-3-9(15)4-11(8)16/h2-6,18H,7H2,1H3
InChIKeyOUGUARCUOUZNEI-UHFFFAOYSA-N
MW356.15 g/mol
LogP2.35
Rot. Bonds3

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

(4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 67112145) has the molecular formula C14H11BrFNO4 and a molecular weight of 356.15 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate
PubChem CID67112145
Molecular FormulaC14H11BrFNO4
Molecular Weight356.15 g/mol
Exact Mass354.99
IUPAC Name(4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate
SMILESCn1cc(C(=O)OCc2ccc(Br)cc2F)c(O)cc1=O
InChIInChI=1S/C14H11BrFNO4/c1-17-6-10(12(18)5-13(17)19)14(20)21-7-8-2-3-9(15)4-11(8)16/h2-6,18H,7H2,1H3
InChIKeyOUGUARCUOUZNEI-UHFFFAOYSA-N
XLogP2.35
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate (CID 67112145) is (4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate is Cn1cc(C(=O)OCc2ccc(Br)cc2F)c(O)cc1=O.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is OUGUARCUOUZNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO4/c1-17-6-10(12(18)5-13(17)19)14(20)21-7-8-2-3-9(15)4-11(8)16/h2-6,18H,7H2,1H3.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate?
(4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 356.15 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 67112145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).