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

C10H14N2O3 — CID 106548459

IUPACmethyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate
SMILESCOC(=O)CC(C)n1ncc(C)cc1=O
InChIInChI=1S/C10H14N2O3/c1-7-4-9(13)12(11-6-7)8(2)5-10(14)15-3/h4,6,8H,5H2,1-3H3
InChIKeyVUSQUTIFHSPOHR-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.68
Rot. Bonds3

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

methyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate (PubChem CID 106548459) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate
PubChem CID106548459
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate
SMILESCOC(=O)CC(C)n1ncc(C)cc1=O
InChIInChI=1S/C10H14N2O3/c1-7-4-9(13)12(11-6-7)8(2)5-10(14)15-3/h4,6,8H,5H2,1-3H3
InChIKeyVUSQUTIFHSPOHR-UHFFFAOYSA-N
XLogP0.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-(4-chloro-6-oxopyridazin-1-yl)propanoate
CID 138610690
Methyl 3-(6-oxopyridazin-1-yl)propanoate
CID 62850480
Methyl 3-(4-iodo-6-oxopyridazin-1(6H)-yl)propanoate
CID 71418085
Methyl 2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoate
CID 79630347
3-(4-Methyl-6-oxopyridazin-1-yl)propanoic acid
CID 84103792
Methyl 3-(4-ethenyl-6-oxopyridazin-1-yl)propanoate
CID 86244492
Methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548379
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
2,2-Dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 106548399
Ethyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548407

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate?
The IUPAC name of methyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate (CID 106548459) is methyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate.
What is the SMILES notation for methyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate?
The canonical SMILES for methyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate is COC(=O)CC(C)n1ncc(C)cc1=O.
What is the InChIKey of methyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate?
The InChIKey is VUSQUTIFHSPOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7-4-9(13)12(11-6-7)8(2)5-10(14)15-3/h4,6,8H,5H2,1-3H3.
What are the key properties of methyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate?
methyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate has a molecular weight of 210.23 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-6-oxopyridazin-1-yl)butanoate is sourced from PubChem (CID 106548459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).