methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate

C9H8N2O4 — CID 23143718

IUPACmethyl 2,4-dioxo-4-pyridazin-3-ylbutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cccnn1
InChIInChI=1S/C9H8N2O4/c1-15-9(14)8(13)5-7(12)6-3-2-4-10-11-6/h2-4H,5H2,1H3
InChIKeyRSVIAKFEAHFRRP-UHFFFAOYSA-N
MW208.17 g/mol
LogP-0.21
Rot. Bonds4

About methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate

methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate (PubChem CID 23143718) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-4-pyridazin-3-ylbutanoate
PubChem CID23143718
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Namemethyl 2,4-dioxo-4-pyridazin-3-ylbutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cccnn1
InChIInChI=1S/C9H8N2O4/c1-15-9(14)8(13)5-7(12)6-3-2-4-10-11-6/h2-4H,5H2,1H3
InChIKeyRSVIAKFEAHFRRP-UHFFFAOYSA-N
XLogP-0.21
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate?
The IUPAC name of methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate (CID 23143718) is methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate.
What is the SMILES notation for methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate?
The canonical SMILES for methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate is COC(=O)C(=O)CC(=O)c1cccnn1.
What is the InChIKey of methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate?
The InChIKey is RSVIAKFEAHFRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c1-15-9(14)8(13)5-7(12)6-3-2-4-10-11-6/h2-4H,5H2,1H3.
What are the key properties of methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate?
methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate has a molecular weight of 208.17 g/mol, XLogP of -0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-4-pyridazin-3-ylbutanoate is sourced from PubChem (CID 23143718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).