5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid

C12H9ClN2O6 — CID 160559139

IUPAC5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)c(Cl)c1.O=C(O)c1ccc(=O)[nH]c1
InChIInChI=1S/C6H4ClNO3.C6H5NO3/c7-4-1-3(6(10)11)2-8-5(4)9;8-5-2-1-4(3-7-5)6(9)10/h1-2H,(H,8,9)(H,10,11);1-3H,(H,7,8)(H,9,10)
InChIKeyQZBPSGXPXYOKKL-UHFFFAOYSA-N
MW312.67 g/mol
LogP0.80
Rot. Bonds2

About 5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid

5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 160559139) has the molecular formula C12H9ClN2O6 and a molecular weight of 312.67 g/mol. Its IUPAC name is 5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid
PubChem CID160559139
Molecular FormulaC12H9ClN2O6
Molecular Weight312.67 g/mol
Exact Mass312.01
IUPAC Name5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)c(Cl)c1.O=C(O)c1ccc(=O)[nH]c1
InChIInChI=1S/C6H4ClNO3.C6H5NO3/c7-4-1-3(6(10)11)2-8-5(4)9;8-5-2-1-4(3-7-5)6(9)10/h1-2H,(H,8,9)(H,10,11);1-3H,(H,7,8)(H,9,10)
InChIKeyQZBPSGXPXYOKKL-UHFFFAOYSA-N
XLogP0.80
TPSA140.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.67
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid (CID 160559139) is 5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1c[nH]c(=O)c(Cl)c1.O=C(O)c1ccc(=O)[nH]c1.
What is the InChIKey of 5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is QZBPSGXPXYOKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO3.C6H5NO3/c7-4-1-3(6(10)11)2-8-5(4)9;8-5-2-1-4(3-7-5)6(9)10/h1-2H,(H,8,9)(H,10,11);1-3H,(H,7,8)(H,9,10).
What are the key properties of 5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid?
5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 312.67 g/mol, XLogP of 0.80, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-oxo-1H-pyridine-3-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 160559139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).