3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid

C12H9NO5 — CID 68879138

IUPAC3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid
SMILESO=C(O)CC(=O)On1c(=O)ccc2ccccc21
InChIInChI=1S/C12H9NO5/c14-10-6-5-8-3-1-2-4-9(8)13(10)18-12(17)7-11(15)16/h1-6H,7H2,(H,15,16)
InChIKeyQVRHIHOHJANPPF-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.43
Rot. Bonds3

About 3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid

3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid (PubChem CID 68879138) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is 3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid.

Molecular Properties

Compound Name3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid
PubChem CID68879138
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid
SMILESO=C(O)CC(=O)On1c(=O)ccc2ccccc21
InChIInChI=1S/C12H9NO5/c14-10-6-5-8-3-1-2-4-9(8)13(10)18-12(17)7-11(15)16/h1-6H,7H2,(H,15,16)
InChIKeyQVRHIHOHJANPPF-UHFFFAOYSA-N
XLogP0.43
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid?
The IUPAC name of 3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid (CID 68879138) is 3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid.
What is the SMILES notation for 3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid?
The canonical SMILES for 3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid is O=C(O)CC(=O)On1c(=O)ccc2ccccc21.
What is the InChIKey of 3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid?
The InChIKey is QVRHIHOHJANPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c14-10-6-5-8-3-1-2-4-9(8)13(10)18-12(17)7-11(15)16/h1-6H,7H2,(H,15,16).
What are the key properties of 3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid?
3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid has a molecular weight of 247.21 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(2-oxoquinolin-1-yl)oxypropanoic acid is sourced from PubChem (CID 68879138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).