2-tert-butyl-4-chloro-5-fluoropyridazin-3-one

C8H10ClFN2O — CID 141166441

IUPAC2-tert-butyl-4-chloro-5-fluoropyridazin-3-one
SMILESCC(C)(C)n1ncc(F)c(Cl)c1=O
InChIInChI=1S/C8H10ClFN2O/c1-8(2,3)12-7(13)6(9)5(10)4-11-12/h4H,1-3H3
InChIKeyIUNAIYKAKTZNTK-UHFFFAOYSA-N
MW204.63 g/mol
LogP1.79
Rot. Bonds

About 2-tert-butyl-4-chloro-5-fluoropyridazin-3-one

2-tert-butyl-4-chloro-5-fluoropyridazin-3-one (PubChem CID 141166441) has the molecular formula C8H10ClFN2O and a molecular weight of 204.63 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-fluoropyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-fluoropyridazin-3-one
PubChem CID141166441
Molecular FormulaC8H10ClFN2O
Molecular Weight204.63 g/mol
Exact Mass204.05
IUPAC Name2-tert-butyl-4-chloro-5-fluoropyridazin-3-one
SMILESCC(C)(C)n1ncc(F)c(Cl)c1=O
InChIInChI=1S/C8H10ClFN2O/c1-8(2,3)12-7(13)6(9)5(10)4-11-12/h4H,1-3H3
InChIKeyIUNAIYKAKTZNTK-UHFFFAOYSA-N
XLogP1.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-fluoropyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-fluoropyridazin-3-one (CID 141166441) is 2-tert-butyl-4-chloro-5-fluoropyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-fluoropyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-fluoropyridazin-3-one is CC(C)(C)n1ncc(F)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-fluoropyridazin-3-one?
The InChIKey is IUNAIYKAKTZNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClFN2O/c1-8(2,3)12-7(13)6(9)5(10)4-11-12/h4H,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-fluoropyridazin-3-one?
2-tert-butyl-4-chloro-5-fluoropyridazin-3-one has a molecular weight of 204.63 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-fluoropyridazin-3-one is sourced from PubChem (CID 141166441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).