1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid

C14H10BrN3O3 — CID 115541947

IUPAC1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc3c(C(=O)O)cccc32)cc1Br
InChIInChI=1S/C14H10BrN3O3/c1-21-12-6-5-8(7-10(12)15)18-11-4-2-3-9(14(19)20)13(11)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyJNFGZXUMRUYAFF-UHFFFAOYSA-N
MW348.16 g/mol
LogP2.89
Rot. Bonds3

About 1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid

1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid (PubChem CID 115541947) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid
PubChem CID115541947
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC Name1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc3c(C(=O)O)cccc32)cc1Br
InChIInChI=1S/C14H10BrN3O3/c1-21-12-6-5-8(7-10(12)15)18-11-4-2-3-9(14(19)20)13(11)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyJNFGZXUMRUYAFF-UHFFFAOYSA-N
XLogP2.89
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid (CID 115541947) is 1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid is COc1ccc(-n2nnc3c(C(=O)O)cccc32)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid?
The InChIKey is JNFGZXUMRUYAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3/c1-21-12-6-5-8(7-10(12)15)18-11-4-2-3-9(14(19)20)13(11)16-17-18/h2-7H,1H3,(H,19,20).
What are the key properties of 1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid?
1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid has a molecular weight of 348.16 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).