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

C9H12N2O4 — CID 63271171

IUPAC2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
SMILESCc1c(C)c(=O)n(C(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-4-5(2)8(13)11(10-7(4)12)6(3)9(14)15/h6H,1-3H3,(H,10,12)(H,14,15)
InChIKeyLNKQMNBUXCVFIF-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.20
Rot. Bonds2

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

2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid (PubChem CID 63271171) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
PubChem CID63271171
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
SMILESCc1c(C)c(=O)n(C(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-4-5(2)8(13)11(10-7(4)12)6(3)9(14)15/h6H,1-3H3,(H,10,12)(H,14,15)
InChIKeyLNKQMNBUXCVFIF-UHFFFAOYSA-N
XLogP-0.20
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The IUPAC name of 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid (CID 63271171) is 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid.
What is the SMILES notation for 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The canonical SMILES for 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid is Cc1c(C)c(=O)n(C(C)C(=O)O)[nH]c1=O.
What is the InChIKey of 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The InChIKey is LNKQMNBUXCVFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-4-5(2)8(13)11(10-7(4)12)6(3)9(14)15/h6H,1-3H3,(H,10,12)(H,14,15).
What are the key properties of 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid has a molecular weight of 212.20 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid is sourced from PubChem (CID 63271171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).