1-(4-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydronicotinic acid

C13H10FNO3 — CID 14027755

IUPAC1-(4-fluorophenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCC1=CC(=O)C(=CN1C2=CC=C(C=C2)F)C(=O)O
InChIInChI=1S/C13H10FNO3/c1-8-6-12(16)11(13(17)18)7-15(8)10-4-2-9(14)3-5-10/h2-7H,1H3,(H,17,18)
InChIKeyXXOOLQHXSGLBAY-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.60
Rot. Bonds2

About 1-(4-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydronicotinic acid

1-(4-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydronicotinic acid (PubChem CID 14027755) has the molecular formula C13H10FNO3 and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydronicotinic acid
PubChem CID14027755
Molecular FormulaC13H10FNO3
Molecular Weight247.22 g/mol
Exact Mass247.06
IUPAC Name1-(4-fluorophenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCC1=CC(=O)C(=CN1C2=CC=C(C=C2)F)C(=O)O
InChIInChI=1S/C13H10FNO3/c1-8-6-12(16)11(13(17)18)7-15(8)10-4-2-9(14)3-5-10/h2-7H,1H3,(H,17,18)
InChIKeyXXOOLQHXSGLBAY-UHFFFAOYSA-N
XLogP2.60
TPSA57.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity434

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Fluorophenyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 612407
6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid
CID 11988812
1-(2,4-Dimethylphenyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid
CID 1489735
1-(4-Isopropylphenyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid
CID 1489736
1-(3,5-Dimethylphenyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid
CID 1489744
6-Methyl-1-(3-methylphenyl)-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid
CID 1489807
5-Hydroxy-2-methyl-4-oxo-1-phenylpyridine-3-carboxylic acid
CID 130407853
1-(2,4-Difluorophenyl)-6-(3-methylphenyl)-4-oxopyridine-3-carboxylic acid
CID 16061020
2,6-Dimethyl-4-oxo-1-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 227374
1-(4-Fluoroanilino)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid
CID 1490606
Ethyl 5-hydroxy-2-methyl-4-oxo-1-phenylpyridine-3-carboxylate
CID 130423169
1-(4-Fluorophenyl)-5-hydroxy-4-oxopyridine-3-carboxylic acid
CID 134150273

Frequently Asked Questions

What is the IUPAC name of 1-(4-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydronicotinic acid?
The IUPAC name of 1-(4-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydronicotinic acid (CID 14027755) is 1-(4-fluorophenyl)-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-(4-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydronicotinic acid?
The canonical SMILES for 1-(4-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydronicotinic acid is CC1=CC(=O)C(=CN1C2=CC=C(C=C2)F)C(=O)O.
What is the InChIKey of 1-(4-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydronicotinic acid?
The InChIKey is XXOOLQHXSGLBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3/c1-8-6-12(16)11(13(17)18)7-15(8)10-4-2-9(14)3-5-10/h2-7H,1H3,(H,17,18).
What are the key properties of 1-(4-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydronicotinic acid?
1-(4-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydronicotinic acid has a molecular weight of 247.22 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydronicotinic acid is sourced from PubChem (CID 14027755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).