2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid

C13H10FNO3 — CID 107880974

IUPAC2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cn2ccc(=O)cc2)ccc1F
InChIInChI=1S/C13H10FNO3/c14-12-2-1-9(7-11(12)13(17)18)8-15-5-3-10(16)4-6-15/h1-7H,8H2,(H,17,18)
InChIKeyJMRRRSMVUFFRER-UHFFFAOYSA-N
MW247.23 g/mol
LogP1.73
Rot. Bonds3

About 2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid

2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid (PubChem CID 107880974) has the molecular formula C13H10FNO3 and a molecular weight of 247.23 g/mol. Its IUPAC name is 2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid
PubChem CID107880974
Molecular FormulaC13H10FNO3
Molecular Weight247.23 g/mol
Exact Mass247.06
IUPAC Name2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cn2ccc(=O)cc2)ccc1F
InChIInChI=1S/C13H10FNO3/c14-12-2-1-9(7-11(12)13(17)18)8-15-5-3-10(16)4-6-15/h1-7H,8H2,(H,17,18)
InChIKeyJMRRRSMVUFFRER-UHFFFAOYSA-N
XLogP1.73
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
CID 107880673
2-fluoro-5-(2-hydroxyethyl)benzoic acid
CID 2774487
2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114012243
5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 107880943
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880971
5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 107880779
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901
5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880972
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid
CID 107881028

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid (CID 107880974) is 2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid is O=C(O)c1cc(Cn2ccc(=O)cc2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid?
The InChIKey is JMRRRSMVUFFRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3/c14-12-2-1-9(7-11(12)13(17)18)8-15-5-3-10(16)4-6-15/h1-7H,8H2,(H,17,18).
What are the key properties of 2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid?
2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid has a molecular weight of 247.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 107880974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).