3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid

C12H9BrClN3O2 — CID 84646743

IUPAC3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid
SMILESO=C(O)CCc1[nH]c2nc3c(Cl)cccc3n2c1Br
InChIInChI=1S/C12H9BrClN3O2/c13-11-7(4-5-9(18)19)15-12-16-10-6(14)2-1-3-8(10)17(11)12/h1-3H,4-5H2,(H,15,16)(H,18,19)
InChIKeyLKKAXMWKJRYAHG-UHFFFAOYSA-N
MW342.58 g/mol
LogP3.25
Rot. Bonds3

About 3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid

3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid (PubChem CID 84646743) has the molecular formula C12H9BrClN3O2 and a molecular weight of 342.58 g/mol. Its IUPAC name is 3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid
PubChem CID84646743
Molecular FormulaC12H9BrClN3O2
Molecular Weight342.58 g/mol
Exact Mass340.96
IUPAC Name3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid
SMILESO=C(O)CCc1[nH]c2nc3c(Cl)cccc3n2c1Br
InChIInChI=1S/C12H9BrClN3O2/c13-11-7(4-5-9(18)19)15-12-16-10-6(14)2-1-3-8(10)17(11)12/h1-3H,4-5H2,(H,15,16)(H,18,19)
InChIKeyLKKAXMWKJRYAHG-UHFFFAOYSA-N
XLogP3.25
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-bromo-5-ethyl-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid
CID 84646573
2-(5-chloro-2-methyl-3H-imidazo[1,2-a]benzimidazol-1-yl)acetic acid
CID 84639275
2-(1-bromo-5-propan-2-yl-3H-imidazo[1,2-a]benzimidazol-2-yl)acetic acid
CID 84646575
(1-bromo-5-ethyl-3H-imidazo[1,2-a]benzimidazol-2-yl)methanamine
CID 84643908
3-(5-bromo-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid
CID 84645039
3-(2-amino-4-chlorobenzimidazol-1-yl)propanoic acid
CID 84736899
5-chloro-1-ethenyl-2-[(Z)-prop-1-enyl]-3H-imidazo[1,2-a]benzimidazole
CID 145283610
3-[2-(3-bromophenyl)-4-chloro-1H-imidazol-5-yl]propanoic acid
CID 84608660
3-(3-chloro-2-hydroxyphenyl)propanoic acid
CID 54416196
3-(1-bromo-5-methylimidazo[1,5-a]pyridin-3-yl)propanoic acid
CID 84743539
3-(2-chloro-6-methylphenyl)propanoic acid
CID 84733648
3-(3,5-dimethylimidazo[1,5-a]pyridin-1-yl)propanoic acid
CID 83836478

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid (CID 84646743) is 3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid is O=C(O)CCc1[nH]c2nc3c(Cl)cccc3n2c1Br.
What is the InChIKey of 3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid?
The InChIKey is LKKAXMWKJRYAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O2/c13-11-7(4-5-9(18)19)15-12-16-10-6(14)2-1-3-8(10)17(11)12/h1-3H,4-5H2,(H,15,16)(H,18,19).
What are the key properties of 3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid?
3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid has a molecular weight of 342.58 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-5-chloro-3H-imidazo[1,2-a]benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 84646743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).