3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine

C11H6BrClFN3O3 — CID 104514187

IUPAC3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine
SMILESO=[N+]([O-])c1cc(F)cc(Br)c1OCc1ccc(Cl)nn1
InChIInChI=1S/C11H6BrClFN3O3/c12-8-3-6(14)4-9(17(18)19)11(8)20-5-7-1-2-10(13)16-15-7/h1-4H,5H2
InChIKeyPOHWLLLJQZTLHI-UHFFFAOYSA-N
MW362.54 g/mol
LogP3.52
Rot. Bonds4

About 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine

3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine (PubChem CID 104514187) has the molecular formula C11H6BrClFN3O3 and a molecular weight of 362.54 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine.

Molecular Properties

Compound Name3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine
PubChem CID104514187
Molecular FormulaC11H6BrClFN3O3
Molecular Weight362.54 g/mol
Exact Mass360.93
IUPAC Name3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine
SMILESO=[N+]([O-])c1cc(F)cc(Br)c1OCc1ccc(Cl)nn1
InChIInChI=1S/C11H6BrClFN3O3/c12-8-3-6(14)4-9(17(18)19)11(8)20-5-7-1-2-10(13)16-15-7/h1-4H,5H2
InChIKeyPOHWLLLJQZTLHI-UHFFFAOYSA-N
XLogP3.52
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-6-chloropyridazine
CID 104514186
1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene
CID 103066054
[4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-2-pyridinyl]hydrazine
CID 62466110
3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine
CID 104514208
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999
5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79760663
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635
3-chloro-6-[(2,4,6-trichlorophenoxy)methyl]pyridazine
CID 104514161
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622272
N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine
CID 43379417
3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine
CID 104514293
4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
CID 77074661

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine?
The IUPAC name of 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine (CID 104514187) is 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine.
What is the SMILES notation for 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine?
The canonical SMILES for 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine is O=[N+]([O-])c1cc(F)cc(Br)c1OCc1ccc(Cl)nn1.
What is the InChIKey of 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine?
The InChIKey is POHWLLLJQZTLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClFN3O3/c12-8-3-6(14)4-9(17(18)19)11(8)20-5-7-1-2-10(13)16-15-7/h1-4H,5H2.
What are the key properties of 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine?
3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine has a molecular weight of 362.54 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine is sourced from PubChem (CID 104514187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).