2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid

C9H9F2NO3 — CID 118854540

IUPAC2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESCc1cc(CC(=O)O)c(C(F)F)[nH]c1=O
InChIInChI=1S/C9H9F2NO3/c1-4-2-5(3-6(13)14)7(8(10)11)12-9(4)15/h2,8H,3H2,1H3,(H,12,15)(H,13,14)
InChIKeyKGMZYWKDXJWEOZ-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.25
Rot. Bonds3

About 2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid

2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid (PubChem CID 118854540) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid
PubChem CID118854540
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESCc1cc(CC(=O)O)c(C(F)F)[nH]c1=O
InChIInChI=1S/C9H9F2NO3/c1-4-2-5(3-6(13)14)7(8(10)11)12-9(4)15/h2,8H,3H2,1H3,(H,12,15)(H,13,14)
InChIKeyKGMZYWKDXJWEOZ-UHFFFAOYSA-N
XLogP1.25
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid (CID 118854540) is 2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid is Cc1cc(CC(=O)O)c(C(F)F)[nH]c1=O.
What is the InChIKey of 2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid?
The InChIKey is KGMZYWKDXJWEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c1-4-2-5(3-6(13)14)7(8(10)11)12-9(4)15/h2,8H,3H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid?
2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid has a molecular weight of 217.17 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 118854540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).