6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium

C12H9ClF2N2O2 — CID 22940021

IUPAC6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium
SMILESCc1cccc(C(F)F)c1Oc1ccc(Cl)[n+]([O-])n1
InChIInChI=1S/C12H9ClF2N2O2/c1-7-3-2-4-8(12(14)15)11(7)19-10-6-5-9(13)17(18)16-10/h2-6,12H,1H3
InChIKeyZUULRIGULMEFLH-UHFFFAOYSA-N
MW286.67 g/mol
LogP3.41
Rot. Bonds3

About 6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium

6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium (PubChem CID 22940021) has the molecular formula C12H9ClF2N2O2 and a molecular weight of 286.67 g/mol. Its IUPAC name is 6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium.

Molecular Properties

Compound Name6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium
PubChem CID22940021
Molecular FormulaC12H9ClF2N2O2
Molecular Weight286.67 g/mol
Exact Mass286.03
IUPAC Name6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium
SMILESCc1cccc(C(F)F)c1Oc1ccc(Cl)[n+]([O-])n1
InChIInChI=1S/C12H9ClF2N2O2/c1-7-3-2-4-8(12(14)15)11(7)19-10-6-5-9(13)17(18)16-10/h2-6,12H,1H3
InChIKeyZUULRIGULMEFLH-UHFFFAOYSA-N
XLogP3.41
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 53.41
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-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium?
The IUPAC name of 6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium (CID 22940021) is 6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium.
What is the SMILES notation for 6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium?
The canonical SMILES for 6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium is Cc1cccc(C(F)F)c1Oc1ccc(Cl)[n+]([O-])n1.
What is the InChIKey of 6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium?
The InChIKey is ZUULRIGULMEFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O2/c1-7-3-2-4-8(12(14)15)11(7)19-10-6-5-9(13)17(18)16-10/h2-6,12H,1H3.
What are the key properties of 6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium?
6-chloro-3-[2-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium has a molecular weight of 286.67 g/mol, XLogP of 3.41, 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-(difluoromethyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium is sourced from PubChem (CID 22940021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).