1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid

C12H8BrN3O4 — CID 84646646

IUPAC1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid
SMILESCn1c(C(=O)O)c(Br)n2c3ccc(C(=O)O)cc3nc12
InChIInChI=1S/C12H8BrN3O4/c1-15-8(11(19)20)9(13)16-7-3-2-5(10(17)18)4-6(7)14-12(15)16/h2-4H,1H3,(H,17,18)(H,19,20)
InChIKeyGGVKXLNSWBYBHJ-UHFFFAOYSA-N
MW338.12 g/mol
LogP1.98
Rot. Bonds2

About 1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid

1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid (PubChem CID 84646646) has the molecular formula C12H8BrN3O4 and a molecular weight of 338.12 g/mol. Its IUPAC name is 1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid.

Molecular Properties

Compound Name1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid
PubChem CID84646646
Molecular FormulaC12H8BrN3O4
Molecular Weight338.12 g/mol
Exact Mass336.97
IUPAC Name1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid
SMILESCn1c(C(=O)O)c(Br)n2c3ccc(C(=O)O)cc3nc12
InChIInChI=1S/C12H8BrN3O4/c1-15-8(11(19)20)9(13)16-7-3-2-5(10(17)18)4-6(7)14-12(15)16/h2-4H,1H3,(H,17,18)(H,19,20)
InChIKeyGGVKXLNSWBYBHJ-UHFFFAOYSA-N
XLogP1.98
TPSA96.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-bromo-3,6-dimethylimidazo[1,2-a]benzimidazole-2-carboxylic acid
CID 84645026
1-bromo-3-methyl-6-propan-2-ylimidazo[1,2-a]benzimidazole-2-carboxylic acid
CID 84646569
2-(4-bromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63893020
2-(hydroxymethyl)-1-methylbenzimidazole-5-carboxylic acid;hydrochloride
CID 126810084
2,3-dimethyl-6-propan-2-ylimidazo[1,2-a]benzimidazole-1-carboxylic acid
CID 84641631
2-(2,5-dibromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 114373947
2-(2,4-dibromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 107939577
2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 107983033
[4-(1,2-dimethylbenzimidazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 110802064
1-(2,5-dibromophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 63549022
3-methylimidazo[1,2-a]benzimidazole-2,7-dicarboxylic acid
CID 84637569
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid?
The IUPAC name of 1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid (CID 84646646) is 1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid.
What is the SMILES notation for 1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid?
The canonical SMILES for 1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid is Cn1c(C(=O)O)c(Br)n2c3ccc(C(=O)O)cc3nc12.
What is the InChIKey of 1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid?
The InChIKey is GGVKXLNSWBYBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O4/c1-15-8(11(19)20)9(13)16-7-3-2-5(10(17)18)4-6(7)14-12(15)16/h2-4H,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid?
1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid has a molecular weight of 338.12 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylimidazo[1,2-a]benzimidazole-2,6-dicarboxylic acid is sourced from PubChem (CID 84646646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).