3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid

C13H7ClIN3O2 — CID 107607012

IUPAC3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nnn(-c3ccc(I)cc3Cl)c12
InChIInChI=1S/C13H7ClIN3O2/c14-9-6-7(15)4-5-11(9)18-12-8(13(19)20)2-1-3-10(12)16-17-18/h1-6H,(H,19,20)
InChIKeyWHAPJHUZUQVQEM-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.38
Rot. Bonds2

About 3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid

3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid (PubChem CID 107607012) has the molecular formula C13H7ClIN3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid
PubChem CID107607012
Molecular FormulaC13H7ClIN3O2
Molecular Weight399.58 g/mol
Exact Mass398.93
IUPAC Name3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nnn(-c3ccc(I)cc3Cl)c12
InChIInChI=1S/C13H7ClIN3O2/c14-9-6-7(15)4-5-11(9)18-12-8(13(19)20)2-1-3-10(12)16-17-18/h1-6H,(H,19,20)
InChIKeyWHAPJHUZUQVQEM-UHFFFAOYSA-N
XLogP3.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid
CID 115931800
3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 115932061
3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid
CID 107791129
3-(4-bromophenyl)benzotriazole-4-carboxylic acid
CID 112576593
3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid
CID 115931950
3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid
CID 107584129
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-(2-chloro-4-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115932773
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 67391160
1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 107607130
5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107607560
3-cycloheptylbenzotriazole-4-carboxylic acid
CID 112576616

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid (CID 107607012) is 3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid is O=C(O)c1cccc2nnn(-c3ccc(I)cc3Cl)c12.
What is the InChIKey of 3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid?
The InChIKey is WHAPJHUZUQVQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClIN3O2/c14-9-6-7(15)4-5-11(9)18-12-8(13(19)20)2-1-3-10(12)16-17-18/h1-6H,(H,19,20).
What are the key properties of 3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid?
3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid has a molecular weight of 399.58 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 107607012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).