methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate

C11H16N2O3 — CID 106548398

IUPACmethyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)C(C)(C)Cn1ncc(C)cc1=O
InChIInChI=1S/C11H16N2O3/c1-8-5-9(14)13(12-6-8)7-11(2,3)10(15)16-4/h5-6H,7H2,1-4H3
InChIKeySZOLGRGLCDGMIQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.75
Rot. Bonds3

About methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate

methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate (PubChem CID 106548398) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
PubChem CID106548398
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namemethyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)C(C)(C)Cn1ncc(C)cc1=O
InChIInChI=1S/C11H16N2O3/c1-8-5-9(14)13(12-6-8)7-11(2,3)10(15)16-4/h5-6H,7H2,1-4H3
InChIKeySZOLGRGLCDGMIQ-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl-3-(3-oxo-2-pyridazinyl)propionate
CID 20300059
Methyl 3-(4-chloro-6-oxopyridazin-1-yl)propanoate
CID 138610690
Methyl 1-ethyl-6-oxopyridazine-4-carboxylate
CID 155228048
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 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate
CID 101403457
Methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548379
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 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate (CID 106548398) is methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate is COC(=O)C(C)(C)Cn1ncc(C)cc1=O.
What is the InChIKey of methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate?
The InChIKey is SZOLGRGLCDGMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8-5-9(14)13(12-6-8)7-11(2,3)10(15)16-4/h5-6H,7H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate?
methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate has a molecular weight of 224.26 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 106548398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).