4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

C11H18N2O4 — CID 52887560

IUPAC4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCOCCCCOC(=O)C1=NN(C)C(=O)CC1
InChIInChI=1S/C11H18N2O4/c1-13-10(14)6-5-9(12-13)11(15)17-8-4-3-7-16-2/h3-8H2,1-2H3
InChIKeyZPYLDCORWLFSQU-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.56
Rot. Bonds6

About 4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 52887560) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID52887560
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCOCCCCOC(=O)C1=NN(C)C(=O)CC1
InChIInChI=1S/C11H18N2O4/c1-13-10(14)6-5-9(12-13)11(15)17-8-4-3-7-16-2/h3-8H2,1-2H3
InChIKeyZPYLDCORWLFSQU-UHFFFAOYSA-N
XLogP0.56
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.56
H-Bond Donors ≤ 50
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 4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of 4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 52887560) is 4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for 4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for 4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is COCCCCOC(=O)C1=NN(C)C(=O)CC1.
What is the InChIKey of 4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is ZPYLDCORWLFSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-13-10(14)6-5-9(12-13)11(15)17-8-4-3-7-16-2/h3-8H2,1-2H3.
What are the key properties of 4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 52887560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).