tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate

C12H18N2O3 — CID 106548453

IUPACtert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate
SMILESCc1cnn(CCC(=O)OC(C)(C)C)c(=O)c1
InChIInChI=1S/C12H18N2O3/c1-9-7-10(15)14(13-8-9)6-5-11(16)17-12(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyUFAWANRBMYRGMP-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.28
Rot. Bonds3

About tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate

tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate (PubChem CID 106548453) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate
PubChem CID106548453
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate
SMILESCc1cnn(CCC(=O)OC(C)(C)C)c(=O)c1
InChIInChI=1S/C12H18N2O3/c1-9-7-10(15)14(13-8-9)6-5-11(16)17-12(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyUFAWANRBMYRGMP-UHFFFAOYSA-N
XLogP1.28
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
Tert-butyl 2-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548383
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
Methyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548417
Ethyl 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate
CID 106548433
Ethyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548438
Methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548448
2-Methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 106548455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate (CID 106548453) is tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate is Cc1cnn(CCC(=O)OC(C)(C)C)c(=O)c1.
What is the InChIKey of tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate?
The InChIKey is UFAWANRBMYRGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-7-10(15)14(13-8-9)6-5-11(16)17-12(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate?
tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate has a molecular weight of 238.29 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 106548453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).