butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate

C12H18N2O4 — CID 63270859

IUPACbutyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCCCCOC(=O)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C12H18N2O4/c1-4-5-6-18-10(15)7-14-12(17)9(3)8(2)11(16)13-14/h4-7H2,1-3H3,(H,13,16)
InChIKeyYDLOYCFOARZPTG-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.50
Rot. Bonds5

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

butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate (PubChem CID 63270859) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
PubChem CID63270859
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namebutyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCCCCOC(=O)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C12H18N2O4/c1-4-5-6-18-10(15)7-14-12(17)9(3)8(2)11(16)13-14/h4-7H2,1-3H3,(H,13,16)
InChIKeyYDLOYCFOARZPTG-UHFFFAOYSA-N
XLogP0.50
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
The IUPAC name of butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate (CID 63270859) is butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate.
What is the SMILES notation for butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
The canonical SMILES for butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate is CCCCOC(=O)Cn1[nH]c(=O)c(C)c(C)c1=O.
What is the InChIKey of butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
The InChIKey is YDLOYCFOARZPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-5-6-18-10(15)7-14-12(17)9(3)8(2)11(16)13-14/h4-7H2,1-3H3,(H,13,16).
What are the key properties of butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate has a molecular weight of 254.29 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate is sourced from PubChem (CID 63270859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).