6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium

C13H10ClFN2O2 — CID 22940194

IUPAC6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium
SMILES[O-][n+]1nc(Oc2ccccc2C2(F)CC2)ccc1Cl
InChIInChI=1S/C13H10ClFN2O2/c14-11-5-6-12(16-17(11)18)19-10-4-2-1-3-9(10)13(15)7-8-13/h1-6H,7-8H2
InChIKeyOIRHXDALRWFOJM-UHFFFAOYSA-N
MW280.69 g/mol
LogP3.12
Rot. Bonds3

About 6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium

6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium (PubChem CID 22940194) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is 6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium.

Molecular Properties

Compound Name6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium
PubChem CID22940194
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium
SMILES[O-][n+]1nc(Oc2ccccc2C2(F)CC2)ccc1Cl
InChIInChI=1S/C13H10ClFN2O2/c14-11-5-6-12(16-17(11)18)19-10-4-2-1-3-9(10)13(15)7-8-13/h1-6H,7-8H2
InChIKeyOIRHXDALRWFOJM-UHFFFAOYSA-N
XLogP3.12
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium?
The IUPAC name of 6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium (CID 22940194) is 6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium.
What is the SMILES notation for 6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium?
The canonical SMILES for 6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium is [O-][n+]1nc(Oc2ccccc2C2(F)CC2)ccc1Cl.
What is the InChIKey of 6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium?
The InChIKey is OIRHXDALRWFOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c14-11-5-6-12(16-17(11)18)19-10-4-2-1-3-9(10)13(15)7-8-13/h1-6H,7-8H2.
What are the key properties of 6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium?
6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium has a molecular weight of 280.69 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium is sourced from PubChem (CID 22940194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).