5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine

C13H7BrFN3O3 — CID 58368367

IUPAC5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine
SMILESO=[N+]([O-])c1ccc(Oc2ccnn3ccc(Br)c23)c(F)c1
InChIInChI=1S/C13H7BrFN3O3/c14-9-4-6-17-13(9)12(3-5-16-17)21-11-2-1-8(18(19)20)7-10(11)15/h1-7H
InChIKeyLCNDWTPMUKOVHV-UHFFFAOYSA-N
MW352.12 g/mol
LogP3.94
Rot. Bonds3

About 5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine

5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine (PubChem CID 58368367) has the molecular formula C13H7BrFN3O3 and a molecular weight of 352.12 g/mol. Its IUPAC name is 5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine.

Molecular Properties

Compound Name5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine
PubChem CID58368367
Molecular FormulaC13H7BrFN3O3
Molecular Weight352.12 g/mol
Exact Mass350.97
IUPAC Name5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine
SMILESO=[N+]([O-])c1ccc(Oc2ccnn3ccc(Br)c23)c(F)c1
InChIInChI=1S/C13H7BrFN3O3/c14-9-4-6-17-13(9)12(3-5-16-17)21-11-2-1-8(18(19)20)7-10(11)15/h1-7H
InChIKeyLCNDWTPMUKOVHV-UHFFFAOYSA-N
XLogP3.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.12
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine?
The IUPAC name of 5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine (CID 58368367) is 5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine.
What is the SMILES notation for 5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine?
The canonical SMILES for 5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine is O=[N+]([O-])c1ccc(Oc2ccnn3ccc(Br)c23)c(F)c1.
What is the InChIKey of 5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine?
The InChIKey is LCNDWTPMUKOVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFN3O3/c14-9-4-6-17-13(9)12(3-5-16-17)21-11-2-1-8(18(19)20)7-10(11)15/h1-7H.
What are the key properties of 5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine?
5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine has a molecular weight of 352.12 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[1,2-b]pyridazine is sourced from PubChem (CID 58368367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).