2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid

C12H16FN3O4 — CID 114394130

IUPAC2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid
SMILESCC1(C)CN(c2cnn(C(F)C(=O)O)c(=O)c2)CCO1
InChIInChI=1S/C12H16FN3O4/c1-12(2)7-15(3-4-20-12)8-5-9(17)16(14-6-8)10(13)11(18)19/h5-6,10H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyXCWQOVCJCGSGJJ-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.41
Rot. Bonds3

About 2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid

2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid (PubChem CID 114394130) has the molecular formula C12H16FN3O4 and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid
PubChem CID114394130
Molecular FormulaC12H16FN3O4
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Name2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid
SMILESCC1(C)CN(c2cnn(C(F)C(=O)O)c(=O)c2)CCO1
InChIInChI=1S/C12H16FN3O4/c1-12(2)7-15(3-4-20-12)8-5-9(17)16(14-6-8)10(13)11(18)19/h5-6,10H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyXCWQOVCJCGSGJJ-UHFFFAOYSA-N
XLogP0.41
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid?
The IUPAC name of 2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid (CID 114394130) is 2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid is CC1(C)CN(c2cnn(C(F)C(=O)O)c(=O)c2)CCO1.
What is the InChIKey of 2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid?
The InChIKey is XCWQOVCJCGSGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4/c1-12(2)7-15(3-4-20-12)8-5-9(17)16(14-6-8)10(13)11(18)19/h5-6,10H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid?
2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid has a molecular weight of 285.28 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid is sourced from PubChem (CID 114394130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).