6-bromo-1-methylbenzotriazole-4-carboxylic acid

C8H6BrN3O2 — CID 135368087

IUPAC6-bromo-1-methylbenzotriazole-4-carboxylic acid
SMILESCn1nnc2c(C(=O)O)cc(Br)cc21
InChIInChI=1S/C8H6BrN3O2/c1-12-6-3-4(9)2-5(8(13)14)7(6)10-11-12/h2-3H,1H3,(H,13,14)
InChIKeyOJCHHIGRKGDEEK-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.43
Rot. Bonds1

About 6-bromo-1-methylbenzotriazole-4-carboxylic acid

6-bromo-1-methylbenzotriazole-4-carboxylic acid (PubChem CID 135368087) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is 6-bromo-1-methylbenzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-methylbenzotriazole-4-carboxylic acid
PubChem CID135368087
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Name6-bromo-1-methylbenzotriazole-4-carboxylic acid
SMILESCn1nnc2c(C(=O)O)cc(Br)cc21
InChIInChI=1S/C8H6BrN3O2/c1-12-6-3-4(9)2-5(8(13)14)7(6)10-11-12/h2-3H,1H3,(H,13,14)
InChIKeyOJCHHIGRKGDEEK-UHFFFAOYSA-N
XLogP1.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromobenzene-1,3-dicarboxylic acid
CID 22572011
6-bromo-4-chloro-2,3-dimethylquinoline-8-carboxylic acid
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5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid
CID 107515762
6-bromo-2,3-dimethylbenzimidazole-4-carboxylic acid
CID 83902984
6-bromo-1,4-dimethylbenzimidazole-2-carboxylic acid
CID 84641063
1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid
CID 115541988
2,5-dibromo-3-methylbenzoic acid
CID 11850381
4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid
CID 106465739
2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid
CID 106463168
(7-bromo-3-methylbenzotriazol-5-yl)methanethiol
CID 169191485
2-(1-methylbenzotriazol-4-yl)acetic acid
CID 83877625
5-amino-1,3-dimethylindazole-6-carboxylic acid
CID 84722038

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methylbenzotriazole-4-carboxylic acid?
The IUPAC name of 6-bromo-1-methylbenzotriazole-4-carboxylic acid (CID 135368087) is 6-bromo-1-methylbenzotriazole-4-carboxylic acid.
What is the SMILES notation for 6-bromo-1-methylbenzotriazole-4-carboxylic acid?
The canonical SMILES for 6-bromo-1-methylbenzotriazole-4-carboxylic acid is Cn1nnc2c(C(=O)O)cc(Br)cc21.
What is the InChIKey of 6-bromo-1-methylbenzotriazole-4-carboxylic acid?
The InChIKey is OJCHHIGRKGDEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c1-12-6-3-4(9)2-5(8(13)14)7(6)10-11-12/h2-3H,1H3,(H,13,14).
What are the key properties of 6-bromo-1-methylbenzotriazole-4-carboxylic acid?
6-bromo-1-methylbenzotriazole-4-carboxylic acid has a molecular weight of 256.06 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methylbenzotriazole-4-carboxylic acid is sourced from PubChem (CID 135368087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).