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

C13H9Cl3N2O2 — CID 22940000

IUPAC6-chloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium
SMILES[O-][n+]1nc(Oc2ccccc2C2CC2(Cl)Cl)ccc1Cl
InChIInChI=1S/C13H9Cl3N2O2/c14-11-5-6-12(17-18(11)19)20-10-4-2-1-3-8(10)9-7-13(9,15)16/h1-6,9H,7H2
InChIKeyLBYVHPNVYZFQCR-UHFFFAOYSA-N
MW331.59 g/mol
LogP3.82
Rot. Bonds3

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

6-chloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium (PubChem CID 22940000) has the molecular formula C13H9Cl3N2O2 and a molecular weight of 331.59 g/mol. Its IUPAC name is 6-chloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium.

Molecular Properties

Compound Name6-chloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium
PubChem CID22940000
Molecular FormulaC13H9Cl3N2O2
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC Name6-chloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium
SMILES[O-][n+]1nc(Oc2ccccc2C2CC2(Cl)Cl)ccc1Cl
InChIInChI=1S/C13H9Cl3N2O2/c14-11-5-6-12(17-18(11)19)20-10-4-2-1-3-8(10)9-7-13(9,15)16/h1-6,9H,7H2
InChIKeyLBYVHPNVYZFQCR-UHFFFAOYSA-N
XLogP3.82
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.59
LogP ≤ 53.82
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)phenoxy]-1-oxidopyridazin-1-ium?
The IUPAC name of 6-chloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium (CID 22940000) is 6-chloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium.
What is the SMILES notation for 6-chloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium?
The canonical SMILES for 6-chloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium is [O-][n+]1nc(Oc2ccccc2C2CC2(Cl)Cl)ccc1Cl.
What is the InChIKey of 6-chloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium?
The InChIKey is LBYVHPNVYZFQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2/c14-11-5-6-12(17-18(11)19)20-10-4-2-1-3-8(10)9-7-13(9,15)16/h1-6,9H,7H2.
What are the key properties of 6-chloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium?
6-chloro-3-[2-(2,2-dichlorocyclopropyl)phenoxy]-1-oxidopyridazin-1-ium has a molecular weight of 331.59 g/mol, XLogP of 3.82, 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)phenoxy]-1-oxidopyridazin-1-ium is sourced from PubChem (CID 22940000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).