2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid

C9H9F2NO4 — CID 118812456

IUPAC2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESCOc1c(C(F)F)c(CC(=O)O)c[nH]c1=O
InChIInChI=1S/C9H9F2NO4/c1-16-7-6(8(10)11)4(2-5(13)14)3-12-9(7)15/h3,8H,2H2,1H3,(H,12,15)(H,13,14)
InChIKeyALXWOVHXZFQNND-UHFFFAOYSA-N
MW233.17 g/mol
LogP0.95
Rot. Bonds4

About 2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid

2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid (PubChem CID 118812456) has the molecular formula C9H9F2NO4 and a molecular weight of 233.17 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid
PubChem CID118812456
Molecular FormulaC9H9F2NO4
Molecular Weight233.17 g/mol
Exact Mass233.05
IUPAC Name2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESCOc1c(C(F)F)c(CC(=O)O)c[nH]c1=O
InChIInChI=1S/C9H9F2NO4/c1-16-7-6(8(10)11)4(2-5(13)14)3-12-9(7)15/h3,8H,2H2,1H3,(H,12,15)(H,13,14)
InChIKeyALXWOVHXZFQNND-UHFFFAOYSA-N
XLogP0.95
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid (CID 118812456) is 2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid is COc1c(C(F)F)c(CC(=O)O)c[nH]c1=O.
What is the InChIKey of 2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid?
The InChIKey is ALXWOVHXZFQNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO4/c1-16-7-6(8(10)11)4(2-5(13)14)3-12-9(7)15/h3,8H,2H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid?
2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid has a molecular weight of 233.17 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 118812456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).