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

C7H4ClF2NO3 — CID 119004555

IUPAC2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)F)cc(=O)[nH]c1Cl
InChIInChI=1S/C7H4ClF2NO3/c8-5-4(7(13)14)2(6(9)10)1-3(12)11-5/h1,6H,(H,11,12)(H,13,14)
InChIKeyKNGIMPCFRMSXCZ-UHFFFAOYSA-N
MW223.56 g/mol
LogP1.66
Rot. Bonds2

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

2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 119004555) has the molecular formula C7H4ClF2NO3 and a molecular weight of 223.56 g/mol. Its IUPAC name is 2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
PubChem CID119004555
Molecular FormulaC7H4ClF2NO3
Molecular Weight223.56 g/mol
Exact Mass222.98
IUPAC Name2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)F)cc(=O)[nH]c1Cl
InChIInChI=1S/C7H4ClF2NO3/c8-5-4(7(13)14)2(6(9)10)1-3(12)11-5/h1,6H,(H,11,12)(H,13,14)
InChIKeyKNGIMPCFRMSXCZ-UHFFFAOYSA-N
XLogP1.66
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.56
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid (CID 119004555) is 2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1c(C(F)F)cc(=O)[nH]c1Cl.
What is the InChIKey of 2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is KNGIMPCFRMSXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF2NO3/c8-5-4(7(13)14)2(6(9)10)1-3(12)11-5/h1,6H,(H,11,12)(H,13,14).
What are the key properties of 2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 223.56 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 119004555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).