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

C13H9BrFNO3 — CID 29269082

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C13H9BrFNO3/c14-11-5-10(15)3-1-8(11)6-16-7-9(13(18)19)2-4-12(16)17/h1-5,7H,6H2,(H,18,19)
InChIKeyZCTDQNZYEKALEI-UHFFFAOYSA-N
MW326.12 g/mol
LogP2.50
Rot. Bonds3

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

1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 29269082) has the molecular formula C13H9BrFNO3 and a molecular weight of 326.12 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
PubChem CID29269082
Molecular FormulaC13H9BrFNO3
Molecular Weight326.12 g/mol
Exact Mass324.97
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C13H9BrFNO3/c14-11-5-10(15)3-1-8(11)6-16-7-9(13(18)19)2-4-12(16)17/h1-5,7H,6H2,(H,18,19)
InChIKeyZCTDQNZYEKALEI-UHFFFAOYSA-N
XLogP2.50
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 2764224
6-Oxo-1-[3-(Trifluoromethyl)Benzyl]-1,6-Dihydro-3-Pyridinecarboxylic Acid
CID 2775909
nicotinic acid, 1,2-dihydro-1-(o-bromobenzyl)-2-oxo-, sodium salt
CID 23708905
1-(4-Fluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 16896680
1-(2-Fluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 16896681
1-[(2-bromo-4-fluorophenyl)methyl]-N-methyl-6-oxopyridine-3-carboxamide
CID 47394551
1-(2-Bromobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 203510
1-(3,4-Difluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 2764857
6-Oxo-1-[4-(Trifluoromethyl)Benzyl]-1,6-Dihydro-3-Pyridinecarboxylic Acid
CID 2775910
(E)-5-[(2-bromo-5-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
CID 18671427
5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 58110786
Methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate
CID 58217828

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid (CID 29269082) is 1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n(Cc2ccc(F)cc2Br)c1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is ZCTDQNZYEKALEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3/c14-11-5-10(15)3-1-8(11)6-16-7-9(13(18)19)2-4-12(16)17/h1-5,7H,6H2,(H,18,19).
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 326.12 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 29269082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).