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

C13H20N2O4 — CID 65255156

IUPAC5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid
SMILESCc1c(C)c(=O)n(CCCC(C)(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C13H20N2O4/c1-8-9(2)11(17)15(14-10(8)16)7-5-6-13(3,4)12(18)19/h5-7H2,1-4H3,(H,14,16)(H,18,19)
InChIKeyZPVIRRVFICJVIU-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.04
Rot. Bonds5

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

5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid (PubChem CID 65255156) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid
PubChem CID65255156
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid
SMILESCc1c(C)c(=O)n(CCCC(C)(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C13H20N2O4/c1-8-9(2)11(17)15(14-10(8)16)7-5-6-13(3,4)12(18)19/h5-7H2,1-4H3,(H,14,16)(H,18,19)
InChIKeyZPVIRRVFICJVIU-UHFFFAOYSA-N
XLogP1.04
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid
CID 63271261
6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)hexanoic acid
CID 64298389
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid
CID 65247645
5-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid
CID 65255153
2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid
CID 65496549
6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid
CID 106714186

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid (CID 65255156) is 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid is Cc1c(C)c(=O)n(CCCC(C)(C)C(=O)O)[nH]c1=O.
What is the InChIKey of 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid?
The InChIKey is ZPVIRRVFICJVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8-9(2)11(17)15(14-10(8)16)7-5-6-13(3,4)12(18)19/h5-7H2,1-4H3,(H,14,16)(H,18,19).
What are the key properties of 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid?
5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 65255156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).