[3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid

C18H21BBrN3O3 — CID 67888636

IUPAC[3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid
SMILESCC(C)(C)Cn1nnc2c(Br)c(OCc3cccc(B(O)O)c3)ccc21
InChIInChI=1S/C18H21BBrN3O3/c1-18(2,3)11-23-14-7-8-15(16(20)17(14)21-22-23)26-10-12-5-4-6-13(9-12)19(24)25/h4-9,24-25H,10-11H2,1-3H3
InChIKeyYPXKUSPKTDVANC-UHFFFAOYSA-N
MW418.10 g/mol
LogP2.50
Rot. Bonds5

About [3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid

[3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid (PubChem CID 67888636) has the molecular formula C18H21BBrN3O3 and a molecular weight of 418.10 g/mol. Its IUPAC name is [3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid
PubChem CID67888636
Molecular FormulaC18H21BBrN3O3
Molecular Weight418.10 g/mol
Exact Mass417.09
IUPAC Name[3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid
SMILESCC(C)(C)Cn1nnc2c(Br)c(OCc3cccc(B(O)O)c3)ccc21
InChIInChI=1S/C18H21BBrN3O3/c1-18(2,3)11-23-14-7-8-15(16(20)17(14)21-22-23)26-10-12-5-4-6-13(9-12)19(24)25/h4-9,24-25H,10-11H2,1-3H3
InChIKeyYPXKUSPKTDVANC-UHFFFAOYSA-N
XLogP2.50
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.10
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid?
The IUPAC name of [3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid (CID 67888636) is [3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid?
The canonical SMILES for [3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid is CC(C)(C)Cn1nnc2c(Br)c(OCc3cccc(B(O)O)c3)ccc21.
What is the InChIKey of [3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid?
The InChIKey is YPXKUSPKTDVANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BBrN3O3/c1-18(2,3)11-23-14-7-8-15(16(20)17(14)21-22-23)26-10-12-5-4-6-13(9-12)19(24)25/h4-9,24-25H,10-11H2,1-3H3.
What are the key properties of [3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid?
[3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid has a molecular weight of 418.10 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenyl]boronic acid is sourced from PubChem (CID 67888636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).