3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid

C9H12N2O4 — CID 82239547

IUPAC3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid
SMILESCOCC(C)(C(=O)O)n1ncccc1=O
InChIInChI=1S/C9H12N2O4/c1-9(6-15-2,8(13)14)11-7(12)4-3-5-10-11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyNUIASNMFDCMZQJ-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.31
Rot. Bonds4

About 3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid

3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid (PubChem CID 82239547) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid
PubChem CID82239547
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid
SMILESCOCC(C)(C(=O)O)n1ncccc1=O
InChIInChI=1S/C9H12N2O4/c1-9(6-15-2,8(13)14)11-7(12)4-3-5-10-11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyNUIASNMFDCMZQJ-UHFFFAOYSA-N
XLogP-0.31
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid?
The IUPAC name of 3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid (CID 82239547) is 3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid.
What is the SMILES notation for 3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid?
The canonical SMILES for 3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid is COCC(C)(C(=O)O)n1ncccc1=O.
What is the InChIKey of 3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid?
The InChIKey is NUIASNMFDCMZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-9(6-15-2,8(13)14)11-7(12)4-3-5-10-11/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid?
3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-2-(6-oxopyridazin-1-yl)propanoic acid is sourced from PubChem (CID 82239547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).