3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid

C14H10BrN3O2 — CID 82783804

IUPAC3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid
SMILESCc1cccc(-n2nnc3ccc(C(=O)O)cc32)c1Br
InChIInChI=1S/C14H10BrN3O2/c1-8-3-2-4-11(13(8)15)18-12-7-9(14(19)20)5-6-10(12)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyUHFSIORQKHRFCH-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.19
Rot. Bonds2

About 3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid

3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid (PubChem CID 82783804) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid
PubChem CID82783804
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid
SMILESCc1cccc(-n2nnc3ccc(C(=O)O)cc32)c1Br
InChIInChI=1S/C14H10BrN3O2/c1-8-3-2-4-11(13(8)15)18-12-7-9(14(19)20)5-6-10(12)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyUHFSIORQKHRFCH-UHFFFAOYSA-N
XLogP3.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid (CID 82783804) is 3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid is Cc1cccc(-n2nnc3ccc(C(=O)O)cc32)c1Br.
What is the InChIKey of 3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid?
The InChIKey is UHFSIORQKHRFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-8-3-2-4-11(13(8)15)18-12-7-9(14(19)20)5-6-10(12)16-17-18/h2-7H,1H3,(H,19,20).
What are the key properties of 3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid?
3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid has a molecular weight of 332.16 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82783804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).