3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid

C9H12N2O4 — CID 105061573

IUPAC3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid
SMILESCOc1ccc(=O)n(CC(C)C(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-6(9(13)14)5-11-8(12)4-3-7(10-11)15-2/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyWSBNVZXTDXTNDH-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.03
Rot. Bonds4

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

3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid (PubChem CID 105061573) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid
PubChem CID105061573
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid
SMILESCOc1ccc(=O)n(CC(C)C(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-6(9(13)14)5-11-8(12)4-3-7(10-11)15-2/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyWSBNVZXTDXTNDH-UHFFFAOYSA-N
XLogP-0.03
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 ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid (CID 105061573) is 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid is COc1ccc(=O)n(CC(C)C(=O)O)n1.
What is the InChIKey of 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid?
The InChIKey is WSBNVZXTDXTNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6(9(13)14)5-11-8(12)4-3-7(10-11)15-2/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid?
3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 105061573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).