4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid

C11H14N2O4 — CID 94898184

IUPAC4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid
SMILESCc1ccc(=O)n(C2(C(=O)O)CCOCC2)n1
InChIInChI=1S/C11H14N2O4/c1-8-2-3-9(14)13(12-8)11(10(15)16)4-6-17-7-5-11/h2-3H,4-7H2,1H3,(H,15,16)
InChIKeyFQEOWUFIQXTQLC-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.14
Rot. Bonds2

About 4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid

4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid (PubChem CID 94898184) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid
PubChem CID94898184
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid
SMILESCc1ccc(=O)n(C2(C(=O)O)CCOCC2)n1
InChIInChI=1S/C11H14N2O4/c1-8-2-3-9(14)13(12-8)11(10(15)16)4-6-17-7-5-11/h2-3H,4-7H2,1H3,(H,15,16)
InChIKeyFQEOWUFIQXTQLC-UHFFFAOYSA-N
XLogP0.14
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid (CID 94898184) is 4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid is Cc1ccc(=O)n(C2(C(=O)O)CCOCC2)n1.
What is the InChIKey of 4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid?
The InChIKey is FQEOWUFIQXTQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8-2-3-9(14)13(12-8)11(10(15)16)4-6-17-7-5-11/h2-3H,4-7H2,1H3,(H,15,16).
What are the key properties of 4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid?
4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-6-oxopyridazin-1-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 94898184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).