4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid

C8H6ClF2NO3 — CID 130085259

IUPAC4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c(=O)cc(CCl)c1C(F)F
InChIInChI=1S/C8H6ClF2NO3/c9-2-3-1-4(13)12-6(8(14)15)5(3)7(10)11/h1,7H,2H2,(H,12,13)(H,14,15)
InChIKeyAITOGQAJRXPDGD-UHFFFAOYSA-N
MW237.59 g/mol
LogP1.75
Rot. Bonds3

About 4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid

4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid (PubChem CID 130085259) has the molecular formula C8H6ClF2NO3 and a molecular weight of 237.59 g/mol. Its IUPAC name is 4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
PubChem CID130085259
Molecular FormulaC8H6ClF2NO3
Molecular Weight237.59 g/mol
Exact Mass237.00
IUPAC Name4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c(=O)cc(CCl)c1C(F)F
InChIInChI=1S/C8H6ClF2NO3/c9-2-3-1-4(13)12-6(8(14)15)5(3)7(10)11/h1,7H,2H2,(H,12,13)(H,14,15)
InChIKeyAITOGQAJRXPDGD-UHFFFAOYSA-N
XLogP1.75
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.59
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid?
The IUPAC name of 4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid (CID 130085259) is 4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid is O=C(O)c1[nH]c(=O)cc(CCl)c1C(F)F.
What is the InChIKey of 4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid?
The InChIKey is AITOGQAJRXPDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO3/c9-2-3-1-4(13)12-6(8(14)15)5(3)7(10)11/h1,7H,2H2,(H,12,13)(H,14,15).
What are the key properties of 4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid?
4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid has a molecular weight of 237.59 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 130085259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).