3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid

C12H13BrN2O2 — CID 84644355

IUPAC3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid
SMILESCc1cc(Br)c2c(c1)nc(CCC(=O)O)n2C
InChIInChI=1S/C12H13BrN2O2/c1-7-5-8(13)12-9(6-7)14-10(15(12)2)3-4-11(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyUKUZOPQZJAZOGR-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.66
Rot. Bonds3

About 3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid

3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid (PubChem CID 84644355) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid
PubChem CID84644355
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid
SMILESCc1cc(Br)c2c(c1)nc(CCC(=O)O)n2C
InChIInChI=1S/C12H13BrN2O2/c1-7-5-8(13)12-9(6-7)14-10(15(12)2)3-4-11(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyUKUZOPQZJAZOGR-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bromo-1,5-dimethylbenzimidazol-2-yl)acetonitrile
CID 84639418
7-bromo-1,5-dimethyl-2-(piperazin-1-ylmethyl)benzimidazole
CID 84646092
3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid
CID 84638243
2-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propan-2-amine
CID 84642998
3-(1-cyclopropyl-5-methylbenzimidazol-2-yl)propanoic acid
CID 60784983
3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid
CID 84605389
3-(1-bromo-5-methylimidazo[1,5-a]pyridin-3-yl)propanoic acid
CID 84743539
3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid
CID 84611921
3-(2-ethyl-6-methylimidazo[4,5-b]pyridin-3-yl)propanoic acid
CID 82061501
8-bromo-3-(2-carboxyethyl)imidazo[1,5-a]pyridine-1-carboxylic acid
CID 84744413
3-[1-(3,5-dimethylphenyl)tetrazol-5-yl]propanoic acid
CID 82295190
2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile
CID 84619631

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid (CID 84644355) is 3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid is Cc1cc(Br)c2c(c1)nc(CCC(=O)O)n2C.
What is the InChIKey of 3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid?
The InChIKey is UKUZOPQZJAZOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-7-5-8(13)12-9(6-7)14-10(15(12)2)3-4-11(16)17/h5-6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid?
3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid has a molecular weight of 297.15 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 84644355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).