ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate

C10H13FN2O4 — CID 81296383

IUPACethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C10H13FN2O4/c1-4-17-10(16)7(11)13-9(15)6(3)5(2)8(14)12-13/h7H,4H2,1-3H3,(H,12,14)
InChIKeyJIQNDRWICMRDMZ-UHFFFAOYSA-N
MW244.22 g/mol
LogP0.18
Rot. Bonds3

About ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate

ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate (PubChem CID 81296383) has the molecular formula C10H13FN2O4 and a molecular weight of 244.22 g/mol. Its IUPAC name is ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate
PubChem CID81296383
Molecular FormulaC10H13FN2O4
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Nameethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C10H13FN2O4/c1-4-17-10(16)7(11)13-9(15)6(3)5(2)8(14)12-13/h7H,4H2,1-3H3,(H,12,14)
InChIKeyJIQNDRWICMRDMZ-UHFFFAOYSA-N
XLogP0.18
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate
CID 66022764
ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate
CID 81296720
2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid
CID 81298634
propan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 55168531
butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 63270859
2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetic acid
CID 63271216
ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 63271217
methyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 63271219
ethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate
CID 66022767
tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 66339578

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate (CID 81296383) is ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate is CCOC(=O)C(F)n1[nH]c(=O)c(C)c(C)c1=O.
What is the InChIKey of ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate?
The InChIKey is JIQNDRWICMRDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O4/c1-4-17-10(16)7(11)13-9(15)6(3)5(2)8(14)12-13/h7H,4H2,1-3H3,(H,12,14).
What are the key properties of ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate?
ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate has a molecular weight of 244.22 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate is sourced from PubChem (CID 81296383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).