tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate

C12H18N2O3 — CID 106548383

IUPACtert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate
SMILESCc1cnn(C(C)C(=O)OC(C)(C)C)c(=O)c1
InChIInChI=1S/C12H18N2O3/c1-8-6-10(15)14(13-7-8)9(2)11(16)17-12(3,4)5/h6-7,9H,1-5H3
InChIKeyHYGODBYHTMZPIX-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.45
Rot. Bonds2

About tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate

tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate (PubChem CID 106548383) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate
PubChem CID106548383
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate
SMILESCc1cnn(C(C)C(=O)OC(C)(C)C)c(=O)c1
InChIInChI=1S/C12H18N2O3/c1-8-6-10(15)14(13-7-8)9(2)11(16)17-12(3,4)5/h6-7,9H,1-5H3
InChIKeyHYGODBYHTMZPIX-UHFFFAOYSA-N
XLogP1.45
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(4-fluoro-6-oxopyridazin-1-yl)propanoate
CID 162727996
ethyl (2R)-2-(4-fluoro-6-oxopyridazin-1-yl)propanoate
CID 175703327
Ethyl 2-fluoro-2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 106548439
ethyl 2-[4-methyl-6-oxopyridazin-1(6H)-yl]propanoate
CID 66939398
2-(4-Methyl-6-oxopyridazin-1-yl)propanoic acid
CID 69081059
ethyl [4-methyl-6-oxopyridazin-1(6H)-yl]acetate
CID 77231410
Tert-butyl 2-(6-oxopyridazin-1-yl)propanoate
CID 66338671
Ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate
CID 106548402
Propan-2-yl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 106548408
Methyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 106548424
Butyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 106548429
Ethyl 2-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate (CID 106548383) is tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate is Cc1cnn(C(C)C(=O)OC(C)(C)C)c(=O)c1.
What is the InChIKey of tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate?
The InChIKey is HYGODBYHTMZPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-6-10(15)14(13-7-8)9(2)11(16)17-12(3,4)5/h6-7,9H,1-5H3.
What are the key properties of tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate?
tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate has a molecular weight of 238.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 106548383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).