3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid

C15H10ClIN2O2 — CID 107607370

IUPAC3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1-c1ccc(I)cc1Cl
InChIInChI=1S/C15H10ClIN2O2/c1-8-18-12-4-2-9(15(20)21)6-14(12)19(8)13-5-3-10(17)7-11(13)16/h2-7H,1H3,(H,20,21)
InChIKeyIYAQYFKKZCHJTR-UHFFFAOYSA-N
MW412.61 g/mol
LogP4.29
Rot. Bonds2

About 3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid

3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 107607370) has the molecular formula C15H10ClIN2O2 and a molecular weight of 412.61 g/mol. Its IUPAC name is 3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid
PubChem CID107607370
Molecular FormulaC15H10ClIN2O2
Molecular Weight412.61 g/mol
Exact Mass411.95
IUPAC Name3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1-c1ccc(I)cc1Cl
InChIInChI=1S/C15H10ClIN2O2/c1-8-18-12-4-2-9(15(20)21)6-14(12)19(8)13-5-3-10(17)7-11(13)16/h2-7H,1H3,(H,20,21)
InChIKeyIYAQYFKKZCHJTR-UHFFFAOYSA-N
XLogP4.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 82770705
3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 82770415
3-(2-bromo-4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 82769925
1-(4-chloro-2-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 107638237
3-(3-bromo-4-chlorophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 82774779
3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 82791461
1-(2,3-dichlorophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43322761
4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid
CID 2214505
1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 107607007
3-(2,5-dichloro-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 104727768
2-methyl-3-(2-methylpentan-3-yl)benzimidazole-5-carboxylic acid
CID 82790543
1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 107638215

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid (CID 107607370) is 3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid is Cc1nc2ccc(C(=O)O)cc2n1-c1ccc(I)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is IYAQYFKKZCHJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClIN2O2/c1-8-18-12-4-2-9(15(20)21)6-14(12)19(8)13-5-3-10(17)7-11(13)16/h2-7H,1H3,(H,20,21).
What are the key properties of 3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid?
3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 412.61 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 107607370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).