(2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid

C13H12FNO3 — CID 21029365

IUPAC(2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@@H]1CC(=O)C=CN1C(=O)O
InChIInChI=1S/C13H12FNO3/c1-8-6-9(14)2-3-11(8)12-7-10(16)4-5-15(12)13(17)18/h2-6,12H,7H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyTWBAKQQJBHWALC-LBPRGKRZSA-N
MW249.24 g/mol
LogP2.64
Rot. Bonds1

About (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid

(2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid (PubChem CID 21029365) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid
PubChem CID21029365
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name(2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@@H]1CC(=O)C=CN1C(=O)O
InChIInChI=1S/C13H12FNO3/c1-8-6-9(14)2-3-11(8)12-7-10(16)4-5-15(12)13(17)18/h2-6,12H,7H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyTWBAKQQJBHWALC-LBPRGKRZSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid?
The IUPAC name of (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid (CID 21029365) is (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid is Cc1cc(F)ccc1[C@@H]1CC(=O)C=CN1C(=O)O.
What is the InChIKey of (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid?
The InChIKey is TWBAKQQJBHWALC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-8-6-9(14)2-3-11(8)12-7-10(16)4-5-15(12)13(17)18/h2-6,12H,7H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid?
(2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid is sourced from PubChem (CID 21029365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).