4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid

C10H14N2O4 — CID 114995078

IUPAC4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid
SMILESCOCCC(C)(C(=O)O)n1ncccc1=O
InChIInChI=1S/C10H14N2O4/c1-10(9(14)15,5-7-16-2)12-8(13)4-3-6-11-12/h3-4,6H,5,7H2,1-2H3,(H,14,15)
InChIKeyPWIYZOFYJZYVPR-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.08
Rot. Bonds5

About 4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid

4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid (PubChem CID 114995078) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid
PubChem CID114995078
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid
SMILESCOCCC(C)(C(=O)O)n1ncccc1=O
InChIInChI=1S/C10H14N2O4/c1-10(9(14)15,5-7-16-2)12-8(13)4-3-6-11-12/h3-4,6H,5,7H2,1-2H3,(H,14,15)
InChIKeyPWIYZOFYJZYVPR-UHFFFAOYSA-N
XLogP0.08
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid?
The IUPAC name of 4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid (CID 114995078) is 4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid.
What is the SMILES notation for 4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid?
The canonical SMILES for 4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid is COCCC(C)(C(=O)O)n1ncccc1=O.
What is the InChIKey of 4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid?
The InChIKey is PWIYZOFYJZYVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-10(9(14)15,5-7-16-2)12-8(13)4-3-6-11-12/h3-4,6H,5,7H2,1-2H3,(H,14,15).
What are the key properties of 4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid?
4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)butanoic acid is sourced from PubChem (CID 114995078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).