methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate

C9H12N2O4 — CID 43378327

IUPACmethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate
SMILESCOC(=O)CCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C9H12N2O4/c1-15-9(14)3-2-6-11-8(13)5-4-7(12)10-11/h4-5H,2-3,6H2,1H3,(H,10,12)
InChIKeyCZOQITFUBMELGK-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.51
Rot. Bonds4

About methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate

methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate (PubChem CID 43378327) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate
PubChem CID43378327
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namemethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate
SMILESCOC(=O)CCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C9H12N2O4/c1-15-9(14)3-2-6-11-8(13)5-4-7(12)10-11/h4-5H,2-3,6H2,1H3,(H,10,12)
InChIKeyCZOQITFUBMELGK-UHFFFAOYSA-N
XLogP-0.51
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 17607782
ethyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 17607783
4-(3,6-dioxo-1H-pyridazin-2-yl)butanoic acid
CID 20119325
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid
CID 43359933
ethyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]butanoate
CID 60637313
methyl 4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoate
CID 60714511
methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate
CID 63271350
ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate
CID 63897736
4-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid
CID 65248241
methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate
CID 79629356

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate?
The IUPAC name of methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate (CID 43378327) is methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate.
What is the SMILES notation for methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate?
The canonical SMILES for methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate is COC(=O)CCCn1[nH]c(=O)ccc1=O.
What is the InChIKey of methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate?
The InChIKey is CZOQITFUBMELGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-15-9(14)3-2-6-11-8(13)5-4-7(12)10-11/h4-5H,2-3,6H2,1H3,(H,10,12).
What are the key properties of methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate?
methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate has a molecular weight of 212.20 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate is sourced from PubChem (CID 43378327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).