3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid

C7H4BrF2NO3 — CID 130110437

IUPAC3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]cc(C(F)F)c(=O)c1Br
InChIInChI=1S/C7H4BrF2NO3/c8-3-4(7(13)14)11-1-2(5(3)12)6(9)10/h1,6H,(H,11,12)(H,13,14)
InChIKeyIMVKMTDROAGHKI-UHFFFAOYSA-N
MW268.01 g/mol
LogP1.77
Rot. Bonds2

About 3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid

3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid (PubChem CID 130110437) has the molecular formula C7H4BrF2NO3 and a molecular weight of 268.01 g/mol. Its IUPAC name is 3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid
PubChem CID130110437
Molecular FormulaC7H4BrF2NO3
Molecular Weight268.01 g/mol
Exact Mass266.93
IUPAC Name3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]cc(C(F)F)c(=O)c1Br
InChIInChI=1S/C7H4BrF2NO3/c8-3-4(7(13)14)11-1-2(5(3)12)6(9)10/h1,6H,(H,11,12)(H,13,14)
InChIKeyIMVKMTDROAGHKI-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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid?
The IUPAC name of 3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid (CID 130110437) is 3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid is O=C(O)c1[nH]cc(C(F)F)c(=O)c1Br.
What is the InChIKey of 3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid?
The InChIKey is IMVKMTDROAGHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF2NO3/c8-3-4(7(13)14)11-1-2(5(3)12)6(9)10/h1,6H,(H,11,12)(H,13,14).
What are the key properties of 3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid?
3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-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 3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 130110437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).