4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid

C10H12N2O4 — CID 82235911

IUPAC4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(n2ncccc2=O)CCOCC1
InChIInChI=1S/C10H12N2O4/c13-8-2-1-5-11-12(8)10(9(14)15)3-6-16-7-4-10/h1-2,5H,3-4,6-7H2,(H,14,15)
InChIKeyFXFJVKHMMZEUSD-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.17
Rot. Bonds2

About 4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid

4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid (PubChem CID 82235911) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid
PubChem CID82235911
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(n2ncccc2=O)CCOCC1
InChIInChI=1S/C10H12N2O4/c13-8-2-1-5-11-12(8)10(9(14)15)3-6-16-7-4-10/h1-2,5H,3-4,6-7H2,(H,14,15)
InChIKeyFXFJVKHMMZEUSD-UHFFFAOYSA-N
XLogP-0.17
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid (CID 82235911) is 4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid is O=C(O)C1(n2ncccc2=O)CCOCC1.
What is the InChIKey of 4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid?
The InChIKey is FXFJVKHMMZEUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c13-8-2-1-5-11-12(8)10(9(14)15)3-6-16-7-4-10/h1-2,5H,3-4,6-7H2,(H,14,15).
What are the key properties of 4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid?
4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxopyridazin-1-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 82235911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).