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

C12H18N2O4 — CID 65247645

IUPAC4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid
SMILESCc1c(C)c(=O)n(CCC(C)(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C12H18N2O4/c1-7-8(2)10(16)14(13-9(7)15)6-5-12(3,4)11(17)18/h5-6H2,1-4H3,(H,13,15)(H,17,18)
InChIKeyFLTHUJATKLBFJB-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.65
Rot. Bonds4

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

4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid (PubChem CID 65247645) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid
PubChem CID65247645
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid
SMILESCc1c(C)c(=O)n(CCC(C)(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C12H18N2O4/c1-7-8(2)10(16)14(13-9(7)15)6-5-12(3,4)11(17)18/h5-6H2,1-4H3,(H,13,15)(H,17,18)
InChIKeyFLTHUJATKLBFJB-UHFFFAOYSA-N
XLogP0.65
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid (CID 65247645) is 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid is Cc1c(C)c(=O)n(CCC(C)(C)C(=O)O)[nH]c1=O.
What is the InChIKey of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid?
The InChIKey is FLTHUJATKLBFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7-8(2)10(16)14(13-9(7)15)6-5-12(3,4)11(17)18/h5-6H2,1-4H3,(H,13,15)(H,17,18).
What are the key properties of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid?
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65247645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).