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

C11H16N2O3 — CID 79629083

IUPACmethyl 2,2-dimethyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)C(C)(C)Cn1nc(C)ccc1=O
InChIInChI=1S/C11H16N2O3/c1-8-5-6-9(14)13(12-8)7-11(2,3)10(15)16-4/h5-6H,7H2,1-4H3
InChIKeyCYVTUZNPRKLQEN-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.75
Rot. Bonds3

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

methyl 2,2-dimethyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoate (PubChem CID 79629083) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoate
PubChem CID79629083
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namemethyl 2,2-dimethyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)C(C)(C)Cn1nc(C)ccc1=O
InChIInChI=1S/C11H16N2O3/c1-8-5-6-9(14)13(12-8)7-11(2,3)10(15)16-4/h5-6H,7H2,1-4H3
InChIKeyCYVTUZNPRKLQEN-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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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoate (CID 79629083) is methyl 2,2-dimethyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoate is COC(=O)C(C)(C)Cn1nc(C)ccc1=O.
What is the InChIKey of methyl 2,2-dimethyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoate?
The InChIKey is CYVTUZNPRKLQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8-5-6-9(14)13(12-8)7-11(2,3)10(15)16-4/h5-6H,7H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoate?
methyl 2,2-dimethyl-3-(3-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-(3-methyl-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 79629083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).