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

C13H9BrFNO3 — CID 58360809

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)[nH]c1Cc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFNO3/c14-8-2-1-7(10(15)6-8)5-11-9(13(18)19)3-4-12(17)16-11/h1-4,6H,5H2,(H,16,17)(H,18,19)
InChIKeyRHRIMDWDMYSKNI-UHFFFAOYSA-N
MW326.12 g/mol
LogP2.57
Rot. Bonds3

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

2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 58360809) has the molecular formula C13H9BrFNO3 and a molecular weight of 326.12 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid
PubChem CID58360809
Molecular FormulaC13H9BrFNO3
Molecular Weight326.12 g/mol
Exact Mass324.97
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)[nH]c1Cc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFNO3/c14-8-2-1-7(10(15)6-8)5-11-9(13(18)19)3-4-12(17)16-11/h1-4,6H,5H2,(H,16,17)(H,18,19)
InChIKeyRHRIMDWDMYSKNI-UHFFFAOYSA-N
XLogP2.57
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-[2-(4-Bromo-phenyl)-ethylcarbamoyl]-acrylic acid
CID 11254984
2-[(4-Bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid
CID 58360697
5-Bromo-2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid
CID 58360742
6-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylic acid
CID 70280706
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 91371417
1-[(4-Bromo-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 43438761
6-(3-bromo-4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 55132245
2-(3-fluorophenyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 82390158
2-(2-fluorophenyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 82390159
6-(4-bromo-2-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 82973190
6-(5-bromo-2-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 82973284
6-(2-bromo-4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 114068631

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid (CID 58360809) is 2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1ccc(=O)[nH]c1Cc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is RHRIMDWDMYSKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3/c14-8-2-1-7(10(15)6-8)5-11-9(13(18)19)3-4-12(17)16-11/h1-4,6H,5H2,(H,16,17)(H,18,19).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid?
2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 326.12 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 58360809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).