ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate

C10H13FN2O3 — CID 162727852

IUPACethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate
SMILESCCOC(=O)C(C)n1ncc(F)c(C)c1=O
InChIInChI=1S/C10H13FN2O3/c1-4-16-10(15)7(3)13-9(14)6(2)8(11)5-12-13/h5,7H,4H2,1-3H3
InChIKeyBRLMLDMRQTUYCO-UHFFFAOYSA-N
MW228.22 g/mol
LogP0.81
Rot. Bonds3

About ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate

ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate (PubChem CID 162727852) has the molecular formula C10H13FN2O3 and a molecular weight of 228.22 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate
PubChem CID162727852
Molecular FormulaC10H13FN2O3
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Nameethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate
SMILESCCOC(=O)C(C)n1ncc(F)c(C)c1=O
InChIInChI=1S/C10H13FN2O3/c1-4-16-10(15)7(3)13-9(14)6(2)8(11)5-12-13/h5,7H,4H2,1-3H3
InChIKeyBRLMLDMRQTUYCO-UHFFFAOYSA-N
XLogP0.81
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate (CID 162727852) is ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate is CCOC(=O)C(C)n1ncc(F)c(C)c1=O.
What is the InChIKey of ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate?
The InChIKey is BRLMLDMRQTUYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O3/c1-4-16-10(15)7(3)13-9(14)6(2)8(11)5-12-13/h5,7H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate?
ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate has a molecular weight of 228.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 162727852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).