1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid

C10H12N2O4 — CID 114695894

IUPAC1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(C2CCOCC2)n1
InChIInChI=1S/C10H12N2O4/c13-9-2-1-8(10(14)15)11-12(9)7-3-5-16-6-4-7/h1-2,7H,3-6H2,(H,14,15)
InChIKeyXJXXGOQSDIOWSC-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.29
Rot. Bonds2

About 1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid

1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid (PubChem CID 114695894) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid
PubChem CID114695894
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(C2CCOCC2)n1
InChIInChI=1S/C10H12N2O4/c13-9-2-1-8(10(14)15)11-12(9)7-3-5-16-6-4-7/h1-2,7H,3-6H2,(H,14,15)
InChIKeyXJXXGOQSDIOWSC-UHFFFAOYSA-N
XLogP0.29
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 ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid (CID 114695894) is 1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid is O=C(O)c1ccc(=O)n(C2CCOCC2)n1.
What is the InChIKey of 1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid?
The InChIKey is XJXXGOQSDIOWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c13-9-2-1-8(10(14)15)11-12(9)7-3-5-16-6-4-7/h1-2,7H,3-6H2,(H,14,15).
What are the key properties of 1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid?
1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 114695894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).