methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate

C11H16N2O3 — CID 106548379

IUPACmethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate
SMILESCOC(=O)C(C)C(C)n1ncc(C)cc1=O
InChIInChI=1S/C11H16N2O3/c1-7-5-10(14)13(12-6-7)9(3)8(2)11(15)16-4/h5-6,8-9H,1-4H3
InChIKeyCQEXEIOBKZWYIM-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.92
Rot. Bonds3

About methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate

methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate (PubChem CID 106548379) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate
PubChem CID106548379
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namemethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate
SMILESCOC(=O)C(C)C(C)n1ncc(C)cc1=O
InChIInChI=1S/C11H16N2O3/c1-7-5-10(14)13(12-6-7)9(3)8(2)11(15)16-4/h5-6,8-9H,1-4H3
InChIKeyCQEXEIOBKZWYIM-UHFFFAOYSA-N
XLogP0.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid
CID 106548384
3-(4-Methyl-6-oxopyridazin-1-yl)butanoic acid
CID 106548393
Methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548398
Ethyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548407
Methyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548417
Methyl 4-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548425
Ethyl 2-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548434
Ethyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548438
Methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548448
Tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548453
Methyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548459
Ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548465

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate?
The IUPAC name of methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate (CID 106548379) is methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate.
What is the SMILES notation for methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate?
The canonical SMILES for methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate is COC(=O)C(C)C(C)n1ncc(C)cc1=O.
What is the InChIKey of methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate?
The InChIKey is CQEXEIOBKZWYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7-5-10(14)13(12-6-7)9(3)8(2)11(15)16-4/h5-6,8-9H,1-4H3.
What are the key properties of methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate?
methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate has a molecular weight of 224.26 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate is sourced from PubChem (CID 106548379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).