3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine

C14H14BrClN2O — CID 113303012

IUPAC3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine
SMILESCC(C)c1cc(Br)ccc1Oc1ccc(CCl)nn1
InChIInChI=1S/C14H14BrClN2O/c1-9(2)12-7-10(15)3-5-13(12)19-14-6-4-11(8-16)17-18-14/h3-7,9H,8H2,1-2H3
InChIKeyCSPIJRSGQQHSHV-UHFFFAOYSA-N
MW341.64 g/mol
LogP4.89
Rot. Bonds4

About 3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine

3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine (PubChem CID 113303012) has the molecular formula C14H14BrClN2O and a molecular weight of 341.64 g/mol. Its IUPAC name is 3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine.

Molecular Properties

Compound Name3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine
PubChem CID113303012
Molecular FormulaC14H14BrClN2O
Molecular Weight341.64 g/mol
Exact Mass340.00
IUPAC Name3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine
SMILESCC(C)c1cc(Br)ccc1Oc1ccc(CCl)nn1
InChIInChI=1S/C14H14BrClN2O/c1-9(2)12-7-10(15)3-5-13(12)19-14-6-4-11(8-16)17-18-14/h3-7,9H,8H2,1-2H3
InChIKeyCSPIJRSGQQHSHV-UHFFFAOYSA-N
XLogP4.89
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.64
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6-(4-bromo-2-propan-2-ylphenoxy)-3-chloro-2-pyridinyl]methanamine
CID 115402686
2-bromo-6-(4-bromo-2-propan-2-ylphenoxy)pyridine
CID 113302880
6-(4-bromo-2-propan-2-ylphenoxy)tetrazolo[1,5-b]pyridazine
CID 115402181
(4-bromo-2-propan-2-ylphenoxy)-trimethylsilane
CID 167738069
1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene
CID 115402447
3-(1-bromonaphthalen-2-yl)oxy-6-(chloromethyl)pyridazine
CID 61268643
6-(4-bromo-2-propan-2-ylphenoxy)-2-methoxypyridin-3-amine
CID 115401558
6-(4-bromo-2-propan-2-ylphenoxy)-N-methylpyrazin-2-amine
CID 115403123
3-(chloromethyl)-6-propan-2-yloxypyridazine
CID 61267484
1-[2-(4-bromo-2-propan-2-ylphenoxy)-5-chloro-4-pyridinyl]-N-methylmethanamine
CID 114928961
4-(4-bromo-2-propan-2-ylphenoxy)pyrimidin-2-amine
CID 113303074
6-(4-bromo-2-propan-2-ylphenoxy)pyrazin-2-amine
CID 113303072

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine?
The IUPAC name of 3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine (CID 113303012) is 3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine.
What is the SMILES notation for 3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine?
The canonical SMILES for 3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine is CC(C)c1cc(Br)ccc1Oc1ccc(CCl)nn1.
What is the InChIKey of 3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine?
The InChIKey is CSPIJRSGQQHSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O/c1-9(2)12-7-10(15)3-5-13(12)19-14-6-4-11(8-16)17-18-14/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine?
3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine has a molecular weight of 341.64 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-propan-2-ylphenoxy)-6-(chloromethyl)pyridazine is sourced from PubChem (CID 113303012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).