3-(4-bromophenyl)benzotriazole-4-carboxylic acid

C13H8BrN3O2 — CID 112576593

IUPAC3-(4-bromophenyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nnn(-c3ccc(Br)cc3)c12
InChIInChI=1S/C13H8BrN3O2/c14-8-4-6-9(7-5-8)17-12-10(13(18)19)2-1-3-11(12)15-16-17/h1-7H,(H,18,19)
InChIKeyJYMCICIXZDMWIA-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.88
Rot. Bonds2

About 3-(4-bromophenyl)benzotriazole-4-carboxylic acid

3-(4-bromophenyl)benzotriazole-4-carboxylic acid (PubChem CID 112576593) has the molecular formula C13H8BrN3O2 and a molecular weight of 318.13 g/mol. Its IUPAC name is 3-(4-bromophenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)benzotriazole-4-carboxylic acid
PubChem CID112576593
Molecular FormulaC13H8BrN3O2
Molecular Weight318.13 g/mol
Exact Mass316.98
IUPAC Name3-(4-bromophenyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nnn(-c3ccc(Br)cc3)c12
InChIInChI=1S/C13H8BrN3O2/c14-8-4-6-9(7-5-8)17-12-10(13(18)19)2-1-3-11(12)15-16-17/h1-7H,(H,18,19)
InChIKeyJYMCICIXZDMWIA-UHFFFAOYSA-N
XLogP2.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid
CID 107584129
3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid
CID 107791129
3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115932648
3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid
CID 107607012
3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid
CID 115931800
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 67391160
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid
CID 115931950
3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 115932061
3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid
CID 106293446
3-cycloheptylbenzotriazole-4-carboxylic acid
CID 112576616
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)benzotriazole-4-carboxylic acid (CID 112576593) is 3-(4-bromophenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)benzotriazole-4-carboxylic acid is O=C(O)c1cccc2nnn(-c3ccc(Br)cc3)c12.
What is the InChIKey of 3-(4-bromophenyl)benzotriazole-4-carboxylic acid?
The InChIKey is JYMCICIXZDMWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2/c14-8-4-6-9(7-5-8)17-12-10(13(18)19)2-1-3-11(12)15-16-17/h1-7H,(H,18,19).
What are the key properties of 3-(4-bromophenyl)benzotriazole-4-carboxylic acid?
3-(4-bromophenyl)benzotriazole-4-carboxylic acid has a molecular weight of 318.13 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 112576593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).