3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid

C16H13BrN2O2 — CID 115932648

IUPAC3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1-c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2/c1-2-14-18-13-5-3-4-12(16(20)21)15(13)19(14)11-8-6-10(17)7-9-11/h3-9H,2H2,1H3,(H,20,21)
InChIKeyAJAPNSMCBQJIQH-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.05
Rot. Bonds3

About 3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid

3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid (PubChem CID 115932648) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid
PubChem CID115932648
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1-c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2/c1-2-14-18-13-5-3-4-12(16(20)21)15(13)19(14)11-8-6-10(17)7-9-11/h3-9H,2H2,1H3,(H,20,21)
InChIKeyAJAPNSMCBQJIQH-UHFFFAOYSA-N
XLogP4.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-3-(4-hydroxycyclohexyl)benzimidazole-4-carboxylic acid
CID 104966802
3-(4-bromophenyl)benzotriazole-4-carboxylic acid
CID 112576593
2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid
CID 107866416
3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 107576710
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115933242
2-ethyl-3-(5-hydroxypentan-2-yl)benzimidazole-4-carboxylic acid
CID 115933618
2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933093
3-(1-amino-3-methyl-1-oxobutan-2-yl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106346772
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106279149
2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
CID 115933172
2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933362
3-(3-ethyl-1-methylpyrazol-4-yl)-2-methylbenzimidazole-4-carboxylic acid
CID 107464237

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid (CID 115932648) is 3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid is CCc1nc2cccc(C(=O)O)c2n1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid?
The InChIKey is AJAPNSMCBQJIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-2-14-18-13-5-3-4-12(16(20)21)15(13)19(14)11-8-6-10(17)7-9-11/h3-9H,2H2,1H3,(H,20,21).
What are the key properties of 3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid?
3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid has a molecular weight of 345.20 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115932648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).