3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid

C14H7BrN4O2 — CID 107791129

IUPAC3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid
SMILESN#Cc1ccc(-n2nnc3cccc(C(=O)O)c32)c(Br)c1
InChIInChI=1S/C14H7BrN4O2/c15-10-6-8(7-16)4-5-12(10)19-13-9(14(20)21)2-1-3-11(13)17-18-19/h1-6H,(H,20,21)
InChIKeyGCERJBIZVMTGQA-UHFFFAOYSA-N
MW343.14 g/mol
LogP2.75
Rot. Bonds2

About 3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid

3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid (PubChem CID 107791129) has the molecular formula C14H7BrN4O2 and a molecular weight of 343.14 g/mol. Its IUPAC name is 3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid
PubChem CID107791129
Molecular FormulaC14H7BrN4O2
Molecular Weight343.14 g/mol
Exact Mass341.98
IUPAC Name3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid
SMILESN#Cc1ccc(-n2nnc3cccc(C(=O)O)c32)c(Br)c1
InChIInChI=1S/C14H7BrN4O2/c15-10-6-8(7-16)4-5-12(10)19-13-9(14(20)21)2-1-3-11(13)17-18-19/h1-6H,(H,20,21)
InChIKeyGCERJBIZVMTGQA-UHFFFAOYSA-N
XLogP2.75
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid
CID 115931950
3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 115932061
1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid
CID 107791132
3-(4-bromophenyl)benzotriazole-4-carboxylic acid
CID 112576593
3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid
CID 107607012
3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid
CID 115931800
3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid
CID 107584129
3-(2-chloro-5-cyanophenyl)benzimidazole-4-carboxylic acid
CID 115933623
3-(2-chloro-4-cyanophenyl)benzotriazole-5-carboxylic acid
CID 107808810
3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid
CID 82769135
2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107791491
6-cyanonaphthalene-1-carboxylic acid
CID 22622245

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid (CID 107791129) is 3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid is N#Cc1ccc(-n2nnc3cccc(C(=O)O)c32)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid?
The InChIKey is GCERJBIZVMTGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN4O2/c15-10-6-8(7-16)4-5-12(10)19-13-9(14(20)21)2-1-3-11(13)17-18-19/h1-6H,(H,20,21).
What are the key properties of 3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid?
3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid has a molecular weight of 343.14 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 107791129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).