3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid

C16H13BrN2O2 — CID 82769763

IUPAC3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1-c1ccccc1Br
InChIInChI=1S/C16H13BrN2O2/c1-2-15-18-12-8-7-10(16(20)21)9-14(12)19(15)13-6-4-3-5-11(13)17/h3-9H,2H2,1H3,(H,20,21)
InChIKeyCBWJRXRPUVZVOC-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.05
Rot. Bonds3

About 3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid

3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid (PubChem CID 82769763) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid
PubChem CID82769763
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1-c1ccccc1Br
InChIInChI=1S/C16H13BrN2O2/c1-2-15-18-12-8-7-10(16(20)21)9-14(12)19(15)13-6-4-3-5-11(13)17/h3-9H,2H2,1H3,(H,20,21)
InChIKeyCBWJRXRPUVZVOC-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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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid (CID 82769763) is 3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid is CCc1nc2ccc(C(=O)O)cc2n1-c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is CBWJRXRPUVZVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-2-15-18-12-8-7-10(16(20)21)9-14(12)19(15)13-6-4-3-5-11(13)17/h3-9H,2H2,1H3,(H,20,21).
What are the key properties of 3-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid?
3-(2-bromophenyl)-2-ethylbenzimidazole-5-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-(2-bromophenyl)-2-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82769763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).