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

C8H6ClF2NO3 — CID 118825861

IUPAC2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)F)cc(=O)[nH]c1CCl
InChIInChI=1S/C8H6ClF2NO3/c9-2-4-6(8(14)15)3(7(10)11)1-5(13)12-4/h1,7H,2H2,(H,12,13)(H,14,15)
InChIKeyITUYHNIATMJKAZ-UHFFFAOYSA-N
MW237.59 g/mol
LogP1.75
Rot. Bonds3

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

2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 118825861) has the molecular formula C8H6ClF2NO3 and a molecular weight of 237.59 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
PubChem CID118825861
Molecular FormulaC8H6ClF2NO3
Molecular Weight237.59 g/mol
Exact Mass237.00
IUPAC Name2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)F)cc(=O)[nH]c1CCl
InChIInChI=1S/C8H6ClF2NO3/c9-2-4-6(8(14)15)3(7(10)11)1-5(13)12-4/h1,7H,2H2,(H,12,13)(H,14,15)
InChIKeyITUYHNIATMJKAZ-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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Related Compounds

6-(chloromethyl)-4-(difluoromethyl)-5-(hydroxymethyl)-1H-pyridin-2-one
CID 118849612
5-bromo-6-(chloromethyl)-4-(difluoromethyl)-1H-pyridin-2-one
CID 130110248
2-[3-chloro-4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetic acid
CID 130072773
2-[3-amino-4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetic acid
CID 133093438
2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid
CID 118821536
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 130084940
5-amino-6-(bromomethyl)-4-(difluoromethyl)-1H-pyridin-2-one
CID 130104680
4-bromo-6-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-2-one
CID 130110266
4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
CID 130085259
2-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 118804299
2-amino-6-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 119013712
6-chloro-4-(difluoromethyl)-2-methylpyridine-3-carboxylic acid
CID 130074368

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid (CID 118825861) is 2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1c(C(F)F)cc(=O)[nH]c1CCl.
What is the InChIKey of 2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is ITUYHNIATMJKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO3/c9-2-4-6(8(14)15)3(7(10)11)1-5(13)12-4/h1,7H,2H2,(H,12,13)(H,14,15).
What are the key properties of 2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-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 2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 118825861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).