6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine

C13H11BrN6 — CID 153277543

IUPAC6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine
SMILES[C-]#[N+]c1cnc2ccc(-c3c(Br)ncn3C(C)C)nn12
InChIInChI=1S/C13H11BrN6/c1-8(2)19-7-17-13(14)12(19)9-4-5-10-16-6-11(15-3)20(10)18-9/h4-8H,1-2H3
InChIKeyUNYQOMKTMUEMNC-UHFFFAOYSA-N
MW331.18 g/mol
LogP3.49
Rot. Bonds2

About 6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine

6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine (PubChem CID 153277543) has the molecular formula C13H11BrN6 and a molecular weight of 331.18 g/mol. Its IUPAC name is 6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine
PubChem CID153277543
Molecular FormulaC13H11BrN6
Molecular Weight331.18 g/mol
Exact Mass330.02
IUPAC Name6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine
SMILES[C-]#[N+]c1cnc2ccc(-c3c(Br)ncn3C(C)C)nn12
InChIInChI=1S/C13H11BrN6/c1-8(2)19-7-17-13(14)12(19)9-4-5-10-16-6-11(15-3)20(10)18-9/h4-8H,1-2H3
InChIKeyUNYQOMKTMUEMNC-UHFFFAOYSA-N
XLogP3.49
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,8-Dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 44537944
5,7-Dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 44547515
5,8-Dimethyl-2-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl)(1,2,4)triazolo(1,5-a)pyridine
CID 44547965
2-Methyl-6-((1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl)ethynyl)imidazo[1,2-b]pyridazine
CID 75201475
(E)-2-(2-(4-bromo-1-phenyl-1H-imidazol-2-yl)vinyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 118111693
US10399985, Example 25
CID 118278077
US10399985, Example 23
CID 118278081
US10399985, Example 28
CID 118278095
US10399985, Example 29
CID 118278224
US10399985, Example 27
CID 118278230
US10399985, Example 26
CID 118288254
US9018217, 8-Methyl-2-[2-(1-methyl-4-phenyl-1H-Imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 44547519

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine?
The IUPAC name of 6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine (CID 153277543) is 6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine.
What is the SMILES notation for 6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine?
The canonical SMILES for 6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine is [C-]#[N+]c1cnc2ccc(-c3c(Br)ncn3C(C)C)nn12.
What is the InChIKey of 6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine?
The InChIKey is UNYQOMKTMUEMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6/c1-8(2)19-7-17-13(14)12(19)9-4-5-10-16-6-11(15-3)20(10)18-9/h4-8H,1-2H3.
What are the key properties of 6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine?
6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine has a molecular weight of 331.18 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine is sourced from PubChem (CID 153277543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).