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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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).