1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid

C16H20BBrO2 — CID 54402818

IUPAC1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid
SMILESCc1cc(C)cc(B(O)O)c1.Cc1cc(C)cc(Br)c1
InChIInChI=1S/C8H11BO2.C8H9Br/c1-6-3-7(2)5-8(4-6)9(10)11;1-6-3-7(2)5-8(9)4-6/h3-5,10-11H,1-2H3;3-5H,1-2H3
InChIKeyVOQBRZAAMVRQLI-UHFFFAOYSA-N
MW335.05 g/mol
LogP3.05
Rot. Bonds1

About 1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid

1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid (PubChem CID 54402818) has the molecular formula C16H20BBrO2 and a molecular weight of 335.05 g/mol. Its IUPAC name is 1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid.

Molecular Properties

Compound Name1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid
PubChem CID54402818
Molecular FormulaC16H20BBrO2
Molecular Weight335.05 g/mol
Exact Mass334.07
IUPAC Name1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid
SMILESCc1cc(C)cc(B(O)O)c1.Cc1cc(C)cc(Br)c1
InChIInChI=1S/C8H11BO2.C8H9Br/c1-6-3-7(2)5-8(4-6)9(10)11;1-6-3-7(2)5-8(9)4-6/h3-5,10-11H,1-2H3;3-5H,1-2H3
InChIKeyVOQBRZAAMVRQLI-UHFFFAOYSA-N
XLogP3.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.05
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3,5-dimethylbenzene;methane;1,3,5-trimethylbenzene
CID 159079937
1-bromo-3,5-dimethylbenzene;ethane
CID 144646164
(3-fluoro-5-methylphenyl)boronic acid
CID 19261265
[3-bromo-5-[(3,5-dimethylphenyl)carbamoyl]phenyl]boronic acid
CID 99738197
1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid
CID 159242843
5-bromo-2-(3,5-dimethylphenyl)pyrimidine;5-bromo-2-iodopyrimidine;(3,5-dimethylphenyl)boronic acid
CID 161456336
[3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid
CID 146013977
(3-methyl-5-phosphanyloxyphenyl)boronic acid
CID 89339719
[3-(aminomethyl)-5-methylphenyl]boronic acid
CID 86633649
(3-bromo-5-trimethylsilylphenyl)boronic acid
CID 165347857
1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
CID 158098568
methylboronic acid;tris(1,3,5-trimethylbenzene)
CID 158888379

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid?
The IUPAC name of 1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid (CID 54402818) is 1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid.
What is the SMILES notation for 1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid?
The canonical SMILES for 1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid is Cc1cc(C)cc(B(O)O)c1.Cc1cc(C)cc(Br)c1.
What is the InChIKey of 1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid?
The InChIKey is VOQBRZAAMVRQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO2.C8H9Br/c1-6-3-7(2)5-8(4-6)9(10)11;1-6-3-7(2)5-8(9)4-6/h3-5,10-11H,1-2H3;3-5H,1-2H3.
What are the key properties of 1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid?
1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid has a molecular weight of 335.05 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid is sourced from PubChem (CID 54402818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).