7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid

C14H8ClIN2O2 — CID 91686716

IUPAC7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2nc(-c3ccc(I)cc3)[nH]c2c1
InChIInChI=1S/C14H8ClIN2O2/c15-10-5-8(14(19)20)6-11-12(10)18-13(17-11)7-1-3-9(16)4-2-7/h1-6H,(H,17,18)(H,19,20)
InChIKeyCOJWZRCMYRVSIX-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.19
Rot. Bonds2

About 7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid

7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 91686716) has the molecular formula C14H8ClIN2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID91686716
Molecular FormulaC14H8ClIN2O2
Molecular Weight398.59 g/mol
Exact Mass397.93
IUPAC Name7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2nc(-c3ccc(I)cc3)[nH]c2c1
InChIInChI=1S/C14H8ClIN2O2/c15-10-5-8(14(19)20)6-11-12(10)18-13(17-11)7-1-3-9(16)4-2-7/h1-6H,(H,17,18)(H,19,20)
InChIKeyCOJWZRCMYRVSIX-UHFFFAOYSA-N
XLogP4.19
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylic acid
CID 91686797
7-bromo-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylic acid
CID 91686806
4-chloro-2-(4-iodophenyl)-1H-benzimidazole
CID 28690808
7-bromo-2-(4-iodophenyl)-3H-benzimidazole-5-carboxamide
CID 91686755
prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
CID 91686722
prop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91686800
methyl 2-(3-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
CID 91686704
4-chloro-2-(4-fluorophenyl)-6-methyl-1H-benzimidazole
CID 91686424
6-bromo-4-chloro-2-(4-methylphenyl)-1H-benzimidazole
CID 91686337
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
6-methyl-2-(4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 91318855
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid (CID 91686716) is 7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid is O=C(O)c1cc(Cl)c2nc(-c3ccc(I)cc3)[nH]c2c1.
What is the InChIKey of 7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is COJWZRCMYRVSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClIN2O2/c15-10-5-8(14(19)20)6-11-12(10)18-13(17-11)7-1-3-9(16)4-2-7/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid?
7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 398.59 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4-iodophenyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 91686716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).