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

C14H11Cl3N2O2 — CID 22940103

IUPAC6-chloro-3-[2-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium
SMILESCc1cccc(C2CC2(Cl)Cl)c1Oc1ccc(Cl)[n+]([O-])n1
InChIInChI=1S/C14H11Cl3N2O2/c1-8-3-2-4-9(10-7-14(10,16)17)13(8)21-12-6-5-11(15)19(20)18-12/h2-6,10H,7H2,1H3
InChIKeyYWMUTSAPCMKODP-UHFFFAOYSA-N
MW345.61 g/mol
LogP4.13
Rot. Bonds3

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

6-chloro-3-[2-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium (PubChem CID 22940103) has the molecular formula C14H11Cl3N2O2 and a molecular weight of 345.61 g/mol. Its IUPAC name is 6-chloro-3-[2-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium.

Molecular Properties

Compound Name6-chloro-3-[2-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium
PubChem CID22940103
Molecular FormulaC14H11Cl3N2O2
Molecular Weight345.61 g/mol
Exact Mass343.99
IUPAC Name6-chloro-3-[2-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium
SMILESCc1cccc(C2CC2(Cl)Cl)c1Oc1ccc(Cl)[n+]([O-])n1
InChIInChI=1S/C14H11Cl3N2O2/c1-8-3-2-4-9(10-7-14(10,16)17)13(8)21-12-6-5-11(15)19(20)18-12/h2-6,10H,7H2,1H3
InChIKeyYWMUTSAPCMKODP-UHFFFAOYSA-N
XLogP4.13
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.61
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium?
The IUPAC name of 6-chloro-3-[2-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium (CID 22940103) is 6-chloro-3-[2-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium.
What is the SMILES notation for 6-chloro-3-[2-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium?
The canonical SMILES for 6-chloro-3-[2-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium is Cc1cccc(C2CC2(Cl)Cl)c1Oc1ccc(Cl)[n+]([O-])n1.
What is the InChIKey of 6-chloro-3-[2-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium?
The InChIKey is YWMUTSAPCMKODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O2/c1-8-3-2-4-9(10-7-14(10,16)17)13(8)21-12-6-5-11(15)19(20)18-12/h2-6,10H,7H2,1H3.
What are the key properties of 6-chloro-3-[2-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium?
6-chloro-3-[2-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium has a molecular weight of 345.61 g/mol, XLogP of 4.13, 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-(2,2-dichlorocyclopropyl)-6-methylphenoxy]-1-oxidopyridazin-1-ium is sourced from PubChem (CID 22940103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).