2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid

C7H4BrF2NO3 — CID 118998693

IUPAC2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)c(=O)[nH]c1Br
InChIInChI=1S/C7H4BrF2NO3/c8-4-2(7(13)14)1-3(5(9)10)6(12)11-4/h1,5H,(H,11,12)(H,13,14)
InChIKeyWILCCUKWYSIWTG-UHFFFAOYSA-N
MW268.01 g/mol
LogP1.77
Rot. Bonds2

About 2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid

2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 118998693) has the molecular formula C7H4BrF2NO3 and a molecular weight of 268.01 g/mol. Its IUPAC name is 2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
PubChem CID118998693
Molecular FormulaC7H4BrF2NO3
Molecular Weight268.01 g/mol
Exact Mass266.93
IUPAC Name2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)c(=O)[nH]c1Br
InChIInChI=1S/C7H4BrF2NO3/c8-4-2(7(13)14)1-3(5(9)10)6(12)11-4/h1,5H,(H,11,12)(H,13,14)
InChIKeyWILCCUKWYSIWTG-UHFFFAOYSA-N
XLogP1.77
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.01
LogP ≤ 51.77
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-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid (CID 118998693) is 2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1cc(C(F)F)c(=O)[nH]c1Br.
What is the InChIKey of 2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is WILCCUKWYSIWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF2NO3/c8-4-2(7(13)14)1-3(5(9)10)6(12)11-4/h1,5H,(H,11,12)(H,13,14).
What are the key properties of 2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid?
2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 268.01 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 118998693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).