[6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate

C14H10Cl4N2O4 — CID 22940045

IUPAC[6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate
SMILESCc1ccccc1Oc1nnc(Cl)cc1OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H10Cl4N2O4/c1-8-4-2-3-5-9(8)23-12-10(6-11(15)19-20-12)24-13(21)22-7-14(16,17)18/h2-6H,7H2,1H3
InChIKeyWOISGNKNRPWWKI-UHFFFAOYSA-N
MW412.06 g/mol
LogP5.12
Rot. Bonds4

About [6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate

[6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate (PubChem CID 22940045) has the molecular formula C14H10Cl4N2O4 and a molecular weight of 412.06 g/mol. Its IUPAC name is [6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name[6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate
PubChem CID22940045
Molecular FormulaC14H10Cl4N2O4
Molecular Weight412.06 g/mol
Exact Mass409.94
IUPAC Name[6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate
SMILESCc1ccccc1Oc1nnc(Cl)cc1OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H10Cl4N2O4/c1-8-4-2-3-5-9(8)23-12-10(6-11(15)19-20-12)24-13(21)22-7-14(16,17)18/h2-6H,7H2,1H3
InChIKeyWOISGNKNRPWWKI-UHFFFAOYSA-N
XLogP5.12
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.06
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate?
The IUPAC name of [6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate (CID 22940045) is [6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for [6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate?
The canonical SMILES for [6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate is Cc1ccccc1Oc1nnc(Cl)cc1OC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate?
The InChIKey is WOISGNKNRPWWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl4N2O4/c1-8-4-2-3-5-9(8)23-12-10(6-11(15)19-20-12)24-13(21)22-7-14(16,17)18/h2-6H,7H2,1H3.
What are the key properties of [6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate?
[6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate has a molecular weight of 412.06 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 22940045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).