5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid

C9H3ClF7NO3 — CID 86624092

IUPAC5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H3ClF7NO3/c10-3-1-2(6(20)21)5(19)18-4(3)7(11,12)8(13,14)9(15,16)17/h1H,(H,18,19)(H,20,21)
InChIKeyVQNYOSFPSHHNEB-UHFFFAOYSA-N
MW341.57 g/mol
LogP3.02
Rot. Bonds3

About 5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid

5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 86624092) has the molecular formula C9H3ClF7NO3 and a molecular weight of 341.57 g/mol. Its IUPAC name is 5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID86624092
Molecular FormulaC9H3ClF7NO3
Molecular Weight341.57 g/mol
Exact Mass340.97
IUPAC Name5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H3ClF7NO3/c10-3-1-2(6(20)21)5(19)18-4(3)7(11,12)8(13,14)9(15,16)17/h1H,(H,18,19)(H,20,21)
InChIKeyVQNYOSFPSHHNEB-UHFFFAOYSA-N
XLogP3.02
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.57
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid (CID 86624092) is 5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1cc(Cl)c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is VQNYOSFPSHHNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF7NO3/c10-3-1-2(6(20)21)5(19)18-4(3)7(11,12)8(13,14)9(15,16)17/h1H,(H,18,19)(H,20,21).
What are the key properties of 5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid?
5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 341.57 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 86624092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).