3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid

C15H11ClN2O2 — CID 115932693

IUPAC3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid
SMILESCc1ccc(-n2cnc3cccc(C(=O)O)c32)cc1Cl
InChIInChI=1S/C15H11ClN2O2/c1-9-5-6-10(7-12(9)16)18-8-17-13-4-2-3-11(14(13)18)15(19)20/h2-8H,1H3,(H,19,20)
InChIKeyNXERUQIEXLOIBY-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.69
Rot. Bonds2

About 3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid

3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid (PubChem CID 115932693) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid
PubChem CID115932693
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid
SMILESCc1ccc(-n2cnc3cccc(C(=O)O)c32)cc1Cl
InChIInChI=1S/C15H11ClN2O2/c1-9-5-6-10(7-12(9)16)18-8-17-13-4-2-3-11(14(13)18)15(19)20/h2-8H,1H3,(H,19,20)
InChIKeyNXERUQIEXLOIBY-UHFFFAOYSA-N
XLogP3.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxy-3-methylphenyl)benzimidazole-4-carboxylic acid
CID 115933110
3-(3-bromo-5-methylphenyl)benzimidazole-4-carboxylic acid
CID 107576705
3-(2,4-dimethylphenyl)benzimidazole-4-carboxylic acid
CID 115932632
3-thiophen-3-ylbenzimidazole-4-carboxylic acid
CID 112577374
3-(4-methoxy-2-methylphenyl)benzimidazole-4-carboxylic acid
CID 115933322
3-(2-chloro-5-cyanophenyl)benzimidazole-4-carboxylic acid
CID 115933623
3-(5-chloro-2-methoxyphenyl)benzimidazole-4-carboxylic acid
CID 115932710
3-(2,6-dibromophenyl)benzimidazole-4-carboxylic acid
CID 107602181
3-(2-iodophenyl)benzimidazole-4-carboxylic acid
CID 112577044
3-(4-fluoro-2-iodophenyl)benzimidazole-4-carboxylic acid
CID 115933592
5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid
CID 79018726
3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid
CID 115933104

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid (CID 115932693) is 3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid is Cc1ccc(-n2cnc3cccc(C(=O)O)c32)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid?
The InChIKey is NXERUQIEXLOIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c1-9-5-6-10(7-12(9)16)18-8-17-13-4-2-3-11(14(13)18)15(19)20/h2-8H,1H3,(H,19,20).
What are the key properties of 3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid?
3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid has a molecular weight of 286.72 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115932693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).