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

C11H16N2O4 — CID 63271261

IUPAC5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid
SMILESCc1c(C)c(=O)n(CCCCC(=O)O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-7-8(2)11(17)13(12-10(7)16)6-4-3-5-9(14)15/h3-6H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyHLSRVWZIWVCAQZ-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.41
Rot. Bonds5

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

5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid (PubChem CID 63271261) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid
PubChem CID63271261
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid
SMILESCc1c(C)c(=O)n(CCCCC(=O)O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-7-8(2)11(17)13(12-10(7)16)6-4-3-5-9(14)15/h3-6H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyHLSRVWZIWVCAQZ-UHFFFAOYSA-N
XLogP0.41
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid?
The IUPAC name of 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid (CID 63271261) is 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid.
What is the SMILES notation for 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid?
The canonical SMILES for 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid is Cc1c(C)c(=O)n(CCCCC(=O)O)[nH]c1=O.
What is the InChIKey of 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid?
The InChIKey is HLSRVWZIWVCAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7-8(2)11(17)13(12-10(7)16)6-4-3-5-9(14)15/h3-6H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid?
5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.41, 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)pentanoic acid is sourced from PubChem (CID 63271261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).