4-oxo-4aH-quinoline-3,7-dicarboxylic acid

C11H7NO5 — CID 78170322

IUPAC4-oxo-4aH-quinoline-3,7-dicarboxylic acid
SMILESO=C(O)C1=CC2=NC=C(C(=O)O)C(=O)C2C=C1
InChIInChI=1S/C11H7NO5/c13-9-6-2-1-5(10(14)15)3-8(6)12-4-7(9)11(16)17/h1-4,6H,(H,14,15)(H,16,17)
InChIKeyBHLJHTHNCPVOTN-UHFFFAOYSA-N
MW233.18 g/mol
LogP0.18
Rot. Bonds2

About 4-oxo-4aH-quinoline-3,7-dicarboxylic acid

4-oxo-4aH-quinoline-3,7-dicarboxylic acid (PubChem CID 78170322) has the molecular formula C11H7NO5 and a molecular weight of 233.18 g/mol. Its IUPAC name is 4-oxo-4aH-quinoline-3,7-dicarboxylic acid.

Molecular Properties

Compound Name4-oxo-4aH-quinoline-3,7-dicarboxylic acid
PubChem CID78170322
Molecular FormulaC11H7NO5
Molecular Weight233.18 g/mol
Exact Mass233.03
IUPAC Name4-oxo-4aH-quinoline-3,7-dicarboxylic acid
SMILESO=C(O)C1=CC2=NC=C(C(=O)O)C(=O)C2C=C1
InChIInChI=1S/C11H7NO5/c13-9-6-2-1-5(10(14)15)3-8(6)12-4-7(9)11(16)17/h1-4,6H,(H,14,15)(H,16,17)
InChIKeyBHLJHTHNCPVOTN-UHFFFAOYSA-N
XLogP0.18
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 ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4aH-quinoline-3,7-dicarboxylic acid?
The IUPAC name of 4-oxo-4aH-quinoline-3,7-dicarboxylic acid (CID 78170322) is 4-oxo-4aH-quinoline-3,7-dicarboxylic acid.
What is the SMILES notation for 4-oxo-4aH-quinoline-3,7-dicarboxylic acid?
The canonical SMILES for 4-oxo-4aH-quinoline-3,7-dicarboxylic acid is O=C(O)C1=CC2=NC=C(C(=O)O)C(=O)C2C=C1.
What is the InChIKey of 4-oxo-4aH-quinoline-3,7-dicarboxylic acid?
The InChIKey is BHLJHTHNCPVOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO5/c13-9-6-2-1-5(10(14)15)3-8(6)12-4-7(9)11(16)17/h1-4,6H,(H,14,15)(H,16,17).
What are the key properties of 4-oxo-4aH-quinoline-3,7-dicarboxylic acid?
4-oxo-4aH-quinoline-3,7-dicarboxylic acid has a molecular weight of 233.18 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4aH-quinoline-3,7-dicarboxylic acid is sourced from PubChem (CID 78170322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).