1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid

C14H7BrN4O2 — CID 107791132

IUPAC1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid
SMILESN#Cc1ccc(-n2nnc3cc(C(=O)O)ccc32)c(Br)c1
InChIInChI=1S/C14H7BrN4O2/c15-10-5-8(7-16)1-3-12(10)19-13-4-2-9(14(20)21)6-11(13)17-18-19/h1-6H,(H,20,21)
InChIKeyPZEJXRUONMAFGK-UHFFFAOYSA-N
MW343.14 g/mol
LogP2.75
Rot. Bonds2

About 1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid

1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid (PubChem CID 107791132) has the molecular formula C14H7BrN4O2 and a molecular weight of 343.14 g/mol. Its IUPAC name is 1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid
PubChem CID107791132
Molecular FormulaC14H7BrN4O2
Molecular Weight343.14 g/mol
Exact Mass341.98
IUPAC Name1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid
SMILESN#Cc1ccc(-n2nnc3cc(C(=O)O)ccc32)c(Br)c1
InChIInChI=1S/C14H7BrN4O2/c15-10-5-8(7-16)1-3-12(10)19-13-4-2-9(14(20)21)6-11(13)17-18-19/h1-6H,(H,20,21)
InChIKeyPZEJXRUONMAFGK-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-(2-chloro-4-cyanophenyl)benzotriazole-5-carboxylic acid
CID 107808810
3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid
CID 82769135
1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid
CID 107791128
1-(2,5-dibromophenyl)benzotriazole-5-carboxylic acid
CID 63527676
3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid
CID 107791129
1-(3-bromo-2-methylphenyl)benzotriazole-5-carboxylic acid
CID 107636448
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-bromo-5-chlorophenyl)benzotriazole-5-carboxylic acid
CID 82784559
3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid
CID 169099382
1-acetylbenzotriazole-5-carbonitrile
CID 134298701

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid (CID 107791132) is 1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid is N#Cc1ccc(-n2nnc3cc(C(=O)O)ccc32)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid?
The InChIKey is PZEJXRUONMAFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN4O2/c15-10-5-8(7-16)1-3-12(10)19-13-4-2-9(14(20)21)6-11(13)17-18-19/h1-6H,(H,20,21).
What are the key properties of 1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid?
1-(2-bromo-4-cyanophenyl)benzotriazole-5-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 1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 107791132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).