6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one

C14H13Cl2FN2O2 — CID 158429433

IUPAC6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one
SMILESCC(C)c1cc(Oc2c(Cl)ccc(F)c2Cl)nn(C)c1=O
InChIInChI=1S/C14H13Cl2FN2O2/c1-7(2)8-6-11(18-19(3)14(8)20)21-13-9(15)4-5-10(17)12(13)16/h4-7H,1-3H3
InChIKeyHBLYOLKXEURSII-UHFFFAOYSA-N
MW331.17 g/mol
LogP4.14
Rot. Bonds3

About 6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one

6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one (PubChem CID 158429433) has the molecular formula C14H13Cl2FN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one
PubChem CID158429433
Molecular FormulaC14H13Cl2FN2O2
Molecular Weight331.17 g/mol
Exact Mass330.03
IUPAC Name6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one
SMILESCC(C)c1cc(Oc2c(Cl)ccc(F)c2Cl)nn(C)c1=O
InChIInChI=1S/C14H13Cl2FN2O2/c1-7(2)8-6-11(18-19(3)14(8)20)21-13-9(15)4-5-10(17)12(13)16/h4-7H,1-3H3
InChIKeyHBLYOLKXEURSII-UHFFFAOYSA-N
XLogP4.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one (CID 158429433) is 6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one is CC(C)c1cc(Oc2c(Cl)ccc(F)c2Cl)nn(C)c1=O.
What is the InChIKey of 6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one?
The InChIKey is HBLYOLKXEURSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FN2O2/c1-7(2)8-6-11(18-19(3)14(8)20)21-13-9(15)4-5-10(17)12(13)16/h4-7H,1-3H3.
What are the key properties of 6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one?
6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one has a molecular weight of 331.17 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3-fluorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 158429433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).