4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole

C12H12Br4N4 — CID 52935747

IUPAC4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCN1CCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1
InChIInChI=1S/C12H12Br4N4/c1-19-2-4-20(5-3-19)12-17-10-8(15)6(13)7(14)9(16)11(10)18-12/h2-5H2,1H3,(H,17,18)
InChIKeyLETIRTMCWFAJRS-UHFFFAOYSA-N
MW531.87 g/mol
LogP4.36
Rot. Bonds1

About 4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole

4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 52935747) has the molecular formula C12H12Br4N4 and a molecular weight of 531.87 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole
PubChem CID52935747
Molecular FormulaC12H12Br4N4
Molecular Weight531.87 g/mol
Exact Mass527.78
IUPAC Name4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCN1CCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1
InChIInChI=1S/C12H12Br4N4/c1-19-2-4-20(5-3-19)12-17-10-8(15)6(13)7(14)9(16)11(10)18-12/h2-5H2,1H3,(H,17,18)
InChIKeyLETIRTMCWFAJRS-UHFFFAOYSA-N
XLogP4.36
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.87
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole (CID 52935747) is 4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole is CN1CCN(c2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1.
What is the InChIKey of 4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is LETIRTMCWFAJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br4N4/c1-19-2-4-20(5-3-19)12-17-10-8(15)6(13)7(14)9(16)11(10)18-12/h2-5H2,1H3,(H,17,18).
What are the key properties of 4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole?
4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 531.87 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-2-(4-methylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 52935747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).