3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid

C17H16N2O2 — CID 82770415

IUPAC3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(-n2c(C)nc3ccc(C(=O)O)cc32)c(C)c1
InChIInChI=1S/C17H16N2O2/c1-10-4-7-15(11(2)8-10)19-12(3)18-14-6-5-13(17(20)21)9-16(14)19/h4-9H,1-3H3,(H,20,21)
InChIKeyPKRDYMBKLHOHLM-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.65
Rot. Bonds2

About 3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid

3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 82770415) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid
PubChem CID82770415
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(-n2c(C)nc3ccc(C(=O)O)cc32)c(C)c1
InChIInChI=1S/C17H16N2O2/c1-10-4-7-15(11(2)8-10)19-12(3)18-14-6-5-13(17(20)21)9-16(14)19/h4-9H,1-3H3,(H,20,21)
InChIKeyPKRDYMBKLHOHLM-UHFFFAOYSA-N
XLogP3.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid (CID 82770415) is 3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid is Cc1ccc(-n2c(C)nc3ccc(C(=O)O)cc32)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is PKRDYMBKLHOHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-10-4-7-15(11(2)8-10)19-12(3)18-14-6-5-13(17(20)21)9-16(14)19/h4-9H,1-3H3,(H,20,21).
What are the key properties of 3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid?
3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82770415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).