4-oxo-3H-quinoline-3,6-dicarboxylic acid

C11H7NO5 — CID 75682864

IUPAC4-oxo-3H-quinoline-3,6-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)C(C(=O)O)C=N2
InChIInChI=1S/C11H7NO5/c13-9-6-3-5(10(14)15)1-2-8(6)12-4-7(9)11(16)17/h1-4,7H,(H,14,15)(H,16,17)
InChIKeyJZKHQRDNARCVAT-UHFFFAOYSA-N
MW233.18 g/mol
LogP0.98
Rot. Bonds2

About 4-oxo-3H-quinoline-3,6-dicarboxylic acid

4-oxo-3H-quinoline-3,6-dicarboxylic acid (PubChem CID 75682864) has the molecular formula C11H7NO5 and a molecular weight of 233.18 g/mol. Its IUPAC name is 4-oxo-3H-quinoline-3,6-dicarboxylic acid.

Molecular Properties

Compound Name4-oxo-3H-quinoline-3,6-dicarboxylic acid
PubChem CID75682864
Molecular FormulaC11H7NO5
Molecular Weight233.18 g/mol
Exact Mass233.03
IUPAC Name4-oxo-3H-quinoline-3,6-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)C(C(=O)O)C=N2
InChIInChI=1S/C11H7NO5/c13-9-6-3-5(10(14)15)1-2-8(6)12-4-7(9)11(16)17/h1-4,7H,(H,14,15)(H,16,17)
InChIKeyJZKHQRDNARCVAT-UHFFFAOYSA-N
XLogP0.98
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-morpholin-4-yl-4-oxo-3H-quinoline-3-carboxylic acid
CID 67759753
ethyl 6-acetyl-4-oxo-3H-quinoline-3-carboxylate
CID 78205782
1H-pyrido[3,4-b]indole-6-carboxylic acid
CID 140541833
1-oxo-2H-acridine-2,6-dicarboxylic acid
CID 70563877
cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride
CID 70542145
3-(3-hydroxyphenyl)-3,4-dihydroquinoline-7-carboxylic acid
CID 143237233
9-bromo-8H-quinazolino[3,2-c]quinazoline-2-carboxylic acid
CID 54670059
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
3-methoxy-4H-quinazoline-6-carboxylic acid
CID 174458208
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3H-quinoline-3,6-dicarboxylic acid?
The IUPAC name of 4-oxo-3H-quinoline-3,6-dicarboxylic acid (CID 75682864) is 4-oxo-3H-quinoline-3,6-dicarboxylic acid.
What is the SMILES notation for 4-oxo-3H-quinoline-3,6-dicarboxylic acid?
The canonical SMILES for 4-oxo-3H-quinoline-3,6-dicarboxylic acid is O=C(O)c1ccc2c(c1)C(=O)C(C(=O)O)C=N2.
What is the InChIKey of 4-oxo-3H-quinoline-3,6-dicarboxylic acid?
The InChIKey is JZKHQRDNARCVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO5/c13-9-6-3-5(10(14)15)1-2-8(6)12-4-7(9)11(16)17/h1-4,7H,(H,14,15)(H,16,17).
What are the key properties of 4-oxo-3H-quinoline-3,6-dicarboxylic acid?
4-oxo-3H-quinoline-3,6-dicarboxylic acid has a molecular weight of 233.18 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3H-quinoline-3,6-dicarboxylic acid is sourced from PubChem (CID 75682864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).