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

C11H16N2O4 — CID 106548462

IUPACethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate
SMILESCCOC(=O)CC(O)Cn1ncc(C)cc1=O
InChIInChI=1S/C11H16N2O4/c1-3-17-11(16)5-9(14)7-13-10(15)4-8(2)6-12-13/h4,6,9,14H,3,5,7H2,1-2H3
InChIKeyNJSOOCVXJNKQSL-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.13
Rot. Bonds5

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

ethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate (PubChem CID 106548462) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate
PubChem CID106548462
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nameethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate
SMILESCCOC(=O)CC(O)Cn1ncc(C)cc1=O
InChIInChI=1S/C11H16N2O4/c1-3-17-11(16)5-9(14)7-13-10(15)4-8(2)6-12-13/h4,6,9,14H,3,5,7H2,1-2H3
InChIKeyNJSOOCVXJNKQSL-UHFFFAOYSA-N
XLogP-0.13
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate (CID 106548462) is ethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate is CCOC(=O)CC(O)Cn1ncc(C)cc1=O.
What is the InChIKey of ethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate?
The InChIKey is NJSOOCVXJNKQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-17-11(16)5-9(14)7-13-10(15)4-8(2)6-12-13/h4,6,9,14H,3,5,7H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate?
ethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate has a molecular weight of 240.26 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(4-methyl-6-oxopyridazin-1-yl)butanoate is sourced from PubChem (CID 106548462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).