methyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate

C11H12N2O3 — CID 122242985

IUPACmethyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(C#CC(C)(C)O)nn1
InChIInChI=1S/C11H12N2O3/c1-11(2,15)7-6-8-4-5-9(13-12-8)10(14)16-3/h4-5,15H,1-3H3
InChIKeyLHLHNBWGCCBBIR-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.39
Rot. Bonds1

About methyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate

methyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate (PubChem CID 122242985) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate
PubChem CID122242985
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(C#CC(C)(C)O)nn1
InChIInChI=1S/C11H12N2O3/c1-11(2,15)7-6-8-4-5-9(13-12-8)10(14)16-3/h4-5,15H,1-3H3
InChIKeyLHLHNBWGCCBBIR-UHFFFAOYSA-N
XLogP0.39
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate (CID 122242985) is methyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate is COC(=O)c1ccc(C#CC(C)(C)O)nn1.
What is the InChIKey of methyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate?
The InChIKey is LHLHNBWGCCBBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-11(2,15)7-6-8-4-5-9(13-12-8)10(14)16-3/h4-5,15H,1-3H3.
What are the key properties of methyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate?
methyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate has a molecular weight of 220.23 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridazine-3-carboxylate is sourced from PubChem (CID 122242985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).