4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid

C10H14N2O5 — CID 82777780

IUPAC4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid
SMILESCc1c(C)c(=O)n(CC(O)CC(=O)O)[nH]c1=O
InChIInChI=1S/C10H14N2O5/c1-5-6(2)10(17)12(11-9(5)16)4-7(13)3-8(14)15/h7,13H,3-4H2,1-2H3,(H,11,16)(H,14,15)
InChIKeyGAYFATUOGBOUTK-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.01
Rot. Bonds4

About 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid

4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid (PubChem CID 82777780) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid
PubChem CID82777780
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid
SMILESCc1c(C)c(=O)n(CC(O)CC(=O)O)[nH]c1=O
InChIInChI=1S/C10H14N2O5/c1-5-6(2)10(17)12(11-9(5)16)4-7(13)3-8(14)15/h7,13H,3-4H2,1-2H3,(H,11,16)(H,14,15)
InChIKeyGAYFATUOGBOUTK-UHFFFAOYSA-N
XLogP-1.01
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid
CID 63271349
4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid
CID 82775280
ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate
CID 82775496
ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate
CID 82778052

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid?
The IUPAC name of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid (CID 82777780) is 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid is Cc1c(C)c(=O)n(CC(O)CC(=O)O)[nH]c1=O.
What is the InChIKey of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid?
The InChIKey is GAYFATUOGBOUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-5-6(2)10(17)12(11-9(5)16)4-7(13)3-8(14)15/h7,13H,3-4H2,1-2H3,(H,11,16)(H,14,15).
What are the key properties of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid?
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid has a molecular weight of 242.23 g/mol, XLogP of -1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid is sourced from PubChem (CID 82777780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).