1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid

C13H6BrCl2N3O2 — CID 107791128

IUPAC1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2-c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H6BrCl2N3O2/c14-7-2-4-10(12(16)11(7)15)19-9-3-1-6(13(20)21)5-8(9)17-18-19/h1-5H,(H,20,21)
InChIKeyHJHOIFYNISKCRX-UHFFFAOYSA-N
MW387.02 g/mol
LogP4.19
Rot. Bonds2

About 1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid

1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid (PubChem CID 107791128) has the molecular formula C13H6BrCl2N3O2 and a molecular weight of 387.02 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid
PubChem CID107791128
Molecular FormulaC13H6BrCl2N3O2
Molecular Weight387.02 g/mol
Exact Mass384.90
IUPAC Name1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2-c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H6BrCl2N3O2/c14-7-2-4-10(12(16)11(7)15)19-9-3-1-6(13(20)21)5-8(9)17-18-19/h1-5H,(H,20,21)
InChIKeyHJHOIFYNISKCRX-UHFFFAOYSA-N
XLogP4.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.02
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dibromophenyl)benzotriazole-5-carboxylic acid
CID 63527676
1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid
CID 107791132
1-(3-bromo-2-methylphenyl)benzotriazole-5-carboxylic acid
CID 107636448
3-(2-bromo-5-chlorophenyl)benzotriazole-5-carboxylic acid
CID 82784559
1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid
CID 107592835
1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 29077192
1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid
CID 107600858
1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid
CID 107584130
3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid
CID 82770771
3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid
CID 169099382
3-(2-chloro-4-cyanophenyl)benzotriazole-5-carboxylic acid
CID 107808810
3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid
CID 82783804

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid (CID 107791128) is 1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nnn2-c1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid?
The InChIKey is HJHOIFYNISKCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrCl2N3O2/c14-7-2-4-10(12(16)11(7)15)19-9-3-1-6(13(20)21)5-8(9)17-18-19/h1-5H,(H,20,21).
What are the key properties of 1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid?
1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid has a molecular weight of 387.02 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 107791128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).