2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one

C8H7F2IN2O — CID 176544758

IUPAC2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one
SMILESO=c1ccc(I)nn1C1CC(F)(F)C1
InChIInChI=1S/C8H7F2IN2O/c9-8(10)3-5(4-8)13-7(14)2-1-6(11)12-13/h1-2,5H,3-4H2
InChIKeyATHZKKZLIROMQW-UHFFFAOYSA-N
MW312.06 g/mol
LogP1.82
Rot. Bonds1

About 2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one

2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one (PubChem CID 176544758) has the molecular formula C8H7F2IN2O and a molecular weight of 312.06 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one
PubChem CID176544758
Molecular FormulaC8H7F2IN2O
Molecular Weight312.06 g/mol
Exact Mass311.96
IUPAC Name2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one
SMILESO=c1ccc(I)nn1C1CC(F)(F)C1
InChIInChI=1S/C8H7F2IN2O/c9-8(10)3-5(4-8)13-7(14)2-1-6(11)12-13/h1-2,5H,3-4H2
InChIKeyATHZKKZLIROMQW-UHFFFAOYSA-N
XLogP1.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.06
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one (CID 176544758) is 2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one is O=c1ccc(I)nn1C1CC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one?
The InChIKey is ATHZKKZLIROMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2IN2O/c9-8(10)3-5(4-8)13-7(14)2-1-6(11)12-13/h1-2,5H,3-4H2.
What are the key properties of 2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one?
2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one has a molecular weight of 312.06 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-6-iodopyridazin-3-one is sourced from PubChem (CID 176544758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).