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

C9H12N2O3 — CID 66939422

IUPAC2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1ncc(C)cc1=O
InChIInChI=1S/C9H12N2O3/c1-3-7(9(13)14)11-8(12)4-6(2)5-10-11/h4-5,7H,3H2,1-2H3,(H,13,14)
InChIKeyPZBWMZNIHQVWHC-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.59
Rot. Bonds3

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

2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid (PubChem CID 66939422) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid
PubChem CID66939422
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1ncc(C)cc1=O
InChIInChI=1S/C9H12N2O3/c1-3-7(9(13)14)11-8(12)4-6(2)5-10-11/h4-5,7H,3H2,1-2H3,(H,13,14)
InChIKeyPZBWMZNIHQVWHC-UHFFFAOYSA-N
XLogP0.59
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid?
The IUPAC name of 2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid (CID 66939422) is 2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid.
What is the SMILES notation for 2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid?
The canonical SMILES for 2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid is CCC(C(=O)O)n1ncc(C)cc1=O.
What is the InChIKey of 2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid?
The InChIKey is PZBWMZNIHQVWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-7(9(13)14)11-8(12)4-6(2)5-10-11/h4-5,7H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid?
2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-oxopyridazin-1-yl)butanoic acid is sourced from PubChem (CID 66939422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).