3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide

C13H12BrFN4O2 — CID 136924911

IUPAC3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
SMILESCc1nnc(Oc2ccc(Br)cc2F)c(/C(N)=N/O)c1C
InChIInChI=1S/C13H12BrFN4O2/c1-6-7(2)17-18-13(11(6)12(16)19-20)21-10-4-3-8(14)5-9(10)15/h3-5,20H,1-2H3,(H2,16,19)
InChIKeyXKOROCQYDNIDKX-UHFFFAOYSA-N
MW355.17 g/mol
LogP2.88
Rot. Bonds3

About 3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide

3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide (PubChem CID 136924911) has the molecular formula C13H12BrFN4O2 and a molecular weight of 355.17 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
PubChem CID136924911
Molecular FormulaC13H12BrFN4O2
Molecular Weight355.17 g/mol
Exact Mass354.01
IUPAC Name3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
SMILESCc1nnc(Oc2ccc(Br)cc2F)c(/C(N)=N/O)c1C
InChIInChI=1S/C13H12BrFN4O2/c1-6-7(2)17-18-13(11(6)12(16)19-20)21-10-4-3-8(14)5-9(10)15/h3-5,20H,1-2H3,(H2,16,19)
InChIKeyXKOROCQYDNIDKX-UHFFFAOYSA-N
XLogP2.88
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136924854
N'-hydroxy-5,6-dimethyl-3-(4-methylphenoxy)pyridazine-4-carboximidamide
CID 136924888
3-(3,4-dichlorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136924935
3-(3-chlorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136924866
5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 114673540
4-(2,4-difluorophenoxy)-N'-hydroxy-2,6-dimethylpyridine-3-carboximidamide
CID 81036289
5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243085
2-(5-bromo-2-methylphenoxy)-N'-hydroxy-4-methylpyridine-3-carboximidamide
CID 107284633
N'-hydroxy-5,6-dimethyl-3-propoxypyridazine-4-carboximidamide
CID 136924927
2-[4-(4-bromo-2-fluorophenoxy)-3-methylphenyl]ethanamine
CID 55238939
5-bromo-2-(4-fluoro-2-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 114892801
2-bromo-5-(4-bromo-2-fluorophenoxy)-1,3,4-thiadiazole
CID 64623026

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide?
The IUPAC name of 3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide (CID 136924911) is 3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide.
What is the SMILES notation for 3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide?
The canonical SMILES for 3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide is Cc1nnc(Oc2ccc(Br)cc2F)c(/C(N)=N/O)c1C.
What is the InChIKey of 3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide?
The InChIKey is XKOROCQYDNIDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O2/c1-6-7(2)17-18-13(11(6)12(16)19-20)21-10-4-3-8(14)5-9(10)15/h3-5,20H,1-2H3,(H2,16,19).
What are the key properties of 3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide?
3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide has a molecular weight of 355.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide is sourced from PubChem (CID 136924911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).