4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid

C10H9NO7S — CID 172691587

IUPAC4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid
SMILESO=C(O)C1C=Nc2ccccc2C1=O.O=S(=O)(O)O
InChIInChI=1S/C10H7NO3.H2O4S/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14;1-5(2,3)4/h1-5,7H,(H,13,14);(H2,1,2,3,4)
InChIKeyBTEJIQIWRRQYSK-UHFFFAOYSA-N
MW287.25 g/mol
LogP0.63
Rot. Bonds1

About 4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid

4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid (PubChem CID 172691587) has the molecular formula C10H9NO7S and a molecular weight of 287.25 g/mol. Its IUPAC name is 4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid.

Molecular Properties

Compound Name4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid
PubChem CID172691587
Molecular FormulaC10H9NO7S
Molecular Weight287.25 g/mol
Exact Mass287.01
IUPAC Name4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid
SMILESO=C(O)C1C=Nc2ccccc2C1=O.O=S(=O)(O)O
InChIInChI=1S/C10H7NO3.H2O4S/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14;1-5(2,3)4/h1-5,7H,(H,13,14);(H2,1,2,3,4)
InChIKeyBTEJIQIWRRQYSK-UHFFFAOYSA-N
XLogP0.63
TPSA141.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid?
The IUPAC name of 4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid (CID 172691587) is 4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid.
What is the SMILES notation for 4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid?
The canonical SMILES for 4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid is O=C(O)C1C=Nc2ccccc2C1=O.O=S(=O)(O)O.
What is the InChIKey of 4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid?
The InChIKey is BTEJIQIWRRQYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3.H2O4S/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14;1-5(2,3)4/h1-5,7H,(H,13,14);(H2,1,2,3,4).
What are the key properties of 4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid?
4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid has a molecular weight of 287.25 g/mol, XLogP of 0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3H-quinoline-3-carboxylic acid;sulfuric acid is sourced from PubChem (CID 172691587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).