4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium

C13H12Cl2N2O2 — CID 141062521

IUPAC4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium
SMILESCC(C)c1cccc(Cl)c1Oc1n[n+]([O-])ccc1Cl
InChIInChI=1S/C13H12Cl2N2O2/c1-8(2)9-4-3-5-10(14)12(9)19-13-11(15)6-7-17(18)16-13/h3-8H,1-2H3
InChIKeyWYTZNQOJAVWTSO-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.94
Rot. Bonds3

About 4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium

4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium (PubChem CID 141062521) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium.

Molecular Properties

Compound Name4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium
PubChem CID141062521
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium
SMILESCC(C)c1cccc(Cl)c1Oc1n[n+]([O-])ccc1Cl
InChIInChI=1S/C13H12Cl2N2O2/c1-8(2)9-4-3-5-10(14)12(9)19-13-11(15)6-7-17(18)16-13/h3-8H,1-2H3
InChIKeyWYTZNQOJAVWTSO-UHFFFAOYSA-N
XLogP3.94
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.94
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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Related Compounds

4,6-Dichloro-3-[2-(1-fluorocyclopropyl)phenoxy]pyridazine
CID 22939934
6-Chloro-3-[2-(1-fluorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium
CID 22940194
4-Chloro-3-[2-(difluoromethyl)-6-methylphenoxy]pyridazine
CID 150900916
3-(2-Propan-2-ylphenoxy)pyridazine
CID 21528655
3-(2-Butan-2-ylphenoxy)pyridazine
CID 21528660
4,6-Dichloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]pyridazine
CID 22939950
6-Chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazine 1-oxide
CID 22939955
6-Chloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium
CID 22940000
6-Chloro-3-(2-cyclopropylphenoxy)pyridazine 1-oxide
CID 22940049
6-Chloro-3-[2-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium
CID 22940103
4,6-Dichloro-3-(2-cyclopropylphenoxy)pyridazine
CID 22940121
6-Chloro-3-(2-chloro-6-isopropylphenoxy)-4-methoxypyridazine
CID 22940131

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium?
The IUPAC name of 4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium (CID 141062521) is 4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium.
What is the SMILES notation for 4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium?
The canonical SMILES for 4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium is CC(C)c1cccc(Cl)c1Oc1n[n+]([O-])ccc1Cl.
What is the InChIKey of 4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium?
The InChIKey is WYTZNQOJAVWTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-8(2)9-4-3-5-10(14)12(9)19-13-11(15)6-7-17(18)16-13/h3-8H,1-2H3.
What are the key properties of 4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium?
4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium has a molecular weight of 299.16 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-chloro-6-propan-2-ylphenoxy)-1-oxidopyridazin-1-ium is sourced from PubChem (CID 141062521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).