3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid

C9H12N2O4 — CID 82775310

IUPAC3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid
SMILESCc1ccc(=O)n(CC(O)CC(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-6-2-3-8(13)11(10-6)5-7(12)4-9(14)15/h2-3,7,12H,4-5H2,1H3,(H,14,15)
InChIKeyHJHXZJDVTLVSIJ-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.61
Rot. Bonds4

About 3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid

3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid (PubChem CID 82775310) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid
PubChem CID82775310
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid
SMILESCc1ccc(=O)n(CC(O)CC(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-6-2-3-8(13)11(10-6)5-7(12)4-9(14)15/h2-3,7,12H,4-5H2,1H3,(H,14,15)
InChIKeyHJHXZJDVTLVSIJ-UHFFFAOYSA-N
XLogP-0.61
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid?
The IUPAC name of 3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid (CID 82775310) is 3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid is Cc1ccc(=O)n(CC(O)CC(=O)O)n1.
What is the InChIKey of 3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid?
The InChIKey is HJHXZJDVTLVSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6-2-3-8(13)11(10-6)5-7(12)4-9(14)15/h2-3,7,12H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid?
3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid has a molecular weight of 212.20 g/mol, XLogP of -0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-methyl-6-oxopyridazin-1-yl)butanoic acid is sourced from PubChem (CID 82775310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).