methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C14H11BrFNO4 — CID 91371417

IUPACmethyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(O)cc(=O)[nH]c1Cc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFNO4/c1-21-14(20)13-10(17-12(19)6-11(13)18)4-7-2-3-8(15)5-9(7)16/h2-3,5-6H,4H2,1H3,(H2,17,18,19)
InChIKeyRTEKXYRIXZBOET-UHFFFAOYSA-N
MW356.15 g/mol
LogP2.36
Rot. Bonds3

About methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 91371417) has the molecular formula C14H11BrFNO4 and a molecular weight of 356.15 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
PubChem CID91371417
Molecular FormulaC14H11BrFNO4
Molecular Weight356.15 g/mol
Exact Mass354.99
IUPAC Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(O)cc(=O)[nH]c1Cc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFNO4/c1-21-14(20)13-10(17-12(19)6-11(13)18)4-7-2-3-8(15)5-9(7)16/h2-3,5-6H,4H2,1H3,(H2,17,18,19)
InChIKeyRTEKXYRIXZBOET-UHFFFAOYSA-N
XLogP2.36
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid
CID 58360809
Methyl 1-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate
CID 67105019
methyl 2-benzyl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 134913839
methyl 4-hydroxy-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 134914072
methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate
CID 69042411
ethyl 2-benzyl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 70608666
methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 91127039
ethyl 6-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 134458468

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 91371417) is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c(O)cc(=O)[nH]c1Cc1ccc(Br)cc1F.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is RTEKXYRIXZBOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO4/c1-21-14(20)13-10(17-12(19)6-11(13)18)4-7-2-3-8(15)5-9(7)16/h2-3,5-6H,4H2,1H3,(H2,17,18,19).
What are the key properties of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 356.15 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 91371417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).