4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid

C10H7NO7S — CID 11522049

IUPAC4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cccc(OS(=O)(=O)O)c2[nH]1
InChIInChI=1S/C10H7NO7S/c12-7-4-6(10(13)14)11-9-5(7)2-1-3-8(9)18-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyFNGKEPQCRRMUOC-UHFFFAOYSA-N
MW285.23 g/mol
LogP0.41
Rot. Bonds3

About 4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid

4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid (PubChem CID 11522049) has the molecular formula C10H7NO7S and a molecular weight of 285.23 g/mol. Its IUPAC name is 4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid
PubChem CID11522049
Molecular FormulaC10H7NO7S
Molecular Weight285.23 g/mol
Exact Mass284.99
IUPAC Name4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cccc(OS(=O)(=O)O)c2[nH]1
InChIInChI=1S/C10H7NO7S/c12-7-4-6(10(13)14)11-9-5(7)2-1-3-8(9)18-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyFNGKEPQCRRMUOC-UHFFFAOYSA-N
XLogP0.41
TPSA133.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid?
The IUPAC name of 4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid (CID 11522049) is 4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid is O=C(O)c1cc(=O)c2cccc(OS(=O)(=O)O)c2[nH]1.
What is the InChIKey of 4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid?
The InChIKey is FNGKEPQCRRMUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO7S/c12-7-4-6(10(13)14)11-9-5(7)2-1-3-8(9)18-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17).
What are the key properties of 4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid?
4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid has a molecular weight of 285.23 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-8-sulfooxy-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 11522049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).