1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid

C14H8ClIN2O3 — CID 107607007

IUPAC1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(I)cc1Cl
InChIInChI=1S/C14H8ClIN2O3/c15-9-6-8(16)2-4-11(9)18-12-3-1-7(13(19)20)5-10(12)17-14(18)21/h1-6H,(H,17,21)(H,19,20)
InChIKeyFSYFUVNFBWWNGU-UHFFFAOYSA-N
MW414.59 g/mol
LogP3.28
Rot. Bonds2

About 1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid

1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid (PubChem CID 107607007) has the molecular formula C14H8ClIN2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
PubChem CID107607007
Molecular FormulaC14H8ClIN2O3
Molecular Weight414.59 g/mol
Exact Mass413.93
IUPAC Name1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(I)cc1Cl
InChIInChI=1S/C14H8ClIN2O3/c15-9-6-8(16)2-4-11(9)18-12-3-1-7(13(19)20)5-10(12)17-14(18)21/h1-6H,(H,17,21)(H,19,20)
InChIKeyFSYFUVNFBWWNGU-UHFFFAOYSA-N
XLogP3.28
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methylphenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 29077056
1-(2,3-dichlorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 29077044
3-(2,3-dichlorophenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82770469
2-oxo-1-pyrimidin-2-yl-3H-benzimidazole-5-carboxylic acid
CID 110491349
3-(2-bromo-3-chlorophenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 103480365
3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 107607370
2-oxo-1-pyridin-3-yl-3H-benzimidazole-5-carboxylic acid
CID 110491359
3-(2-ethylphenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82770328
2-[2-(5-chloro-2-oxo-3H-benzimidazol-1-yl)phenyl]acetic acid
CID 66755223
4-chloro-1-ethyl-6-iodoquinolin-2-one;4-chloro-1-ethyl-2-oxoquinoline-6-carboxylic acid
CID 157061011
3-(2-bromo-5-chlorophenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82770012
3-(5-chloro-2-methylphenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82770175

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid (CID 107607007) is 1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(I)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The InChIKey is FSYFUVNFBWWNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClIN2O3/c15-9-6-8(16)2-4-11(9)18-12-3-1-7(13(19)20)5-10(12)17-14(18)21/h1-6H,(H,17,21)(H,19,20).
What are the key properties of 1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid has a molecular weight of 414.59 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-iodophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 107607007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).