[2-(2,2-dimethylpropyl)phenyl]-methylborinic acid

C12H19BO — CID 90141675

IUPAC[2-(2,2-dimethylpropyl)phenyl]-methylborinic acid
SMILESCB(O)c1ccccc1CC(C)(C)C
InChIInChI=1S/C12H19BO/c1-12(2,3)9-10-7-5-6-8-11(10)13(4)14/h5-8,14H,9H2,1-4H3
InChIKeyLBBPQVHVFPXGIE-UHFFFAOYSA-N
MW190.09 g/mol
LogP2.10
Rot. Bonds2

About [2-(2,2-dimethylpropyl)phenyl]-methylborinic acid

[2-(2,2-dimethylpropyl)phenyl]-methylborinic acid (PubChem CID 90141675) has the molecular formula C12H19BO and a molecular weight of 190.09 g/mol. Its IUPAC name is [2-(2,2-dimethylpropyl)phenyl]-methylborinic acid.

Molecular Properties

Compound Name[2-(2,2-dimethylpropyl)phenyl]-methylborinic acid
PubChem CID90141675
Molecular FormulaC12H19BO
Molecular Weight190.09 g/mol
Exact Mass190.15
IUPAC Name[2-(2,2-dimethylpropyl)phenyl]-methylborinic acid
SMILESCB(O)c1ccccc1CC(C)(C)C
InChIInChI=1S/C12H19BO/c1-12(2,3)9-10-7-5-6-8-11(10)13(4)14/h5-8,14H,9H2,1-4H3
InChIKeyLBBPQVHVFPXGIE-UHFFFAOYSA-N
XLogP2.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.09
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid
CID 158120577
CID 157492366
CID 157492366
1-(2,2-dimethylpropyl)-2-methylbenzene
CID 21464495
1-[2-(2,2-dimethylpropyl)phenyl]pyrrolidine
CID 129255508
2-(2,2-dimethylpropyl)benzaldehyde
CID 10103697
9-[2-(2,2-dimethylpropyl)phenyl]carbazole
CID 154939343
(2-fluorophenyl)-methylborinic acid
CID 123369063
(2-aminophenyl)-methylborinic acid
CID 145243646
1-(2,2-dimethylpropyl)naphthalene;methane
CID 145304916
2-(2,2-dimethylpropyl)-6-[[3-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]phenol
CID 12617722
[2-(2,2-dimethylpropyl)phenyl]-trimethylsilane
CID 173474288
4-[2-(2,2-dimethylpropyl)phenyl]morpholine
CID 58063137

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropyl)phenyl]-methylborinic acid?
The IUPAC name of [2-(2,2-dimethylpropyl)phenyl]-methylborinic acid (CID 90141675) is [2-(2,2-dimethylpropyl)phenyl]-methylborinic acid.
What is the SMILES notation for [2-(2,2-dimethylpropyl)phenyl]-methylborinic acid?
The canonical SMILES for [2-(2,2-dimethylpropyl)phenyl]-methylborinic acid is CB(O)c1ccccc1CC(C)(C)C.
What is the InChIKey of [2-(2,2-dimethylpropyl)phenyl]-methylborinic acid?
The InChIKey is LBBPQVHVFPXGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO/c1-12(2,3)9-10-7-5-6-8-11(10)13(4)14/h5-8,14H,9H2,1-4H3.
What are the key properties of [2-(2,2-dimethylpropyl)phenyl]-methylborinic acid?
[2-(2,2-dimethylpropyl)phenyl]-methylborinic acid has a molecular weight of 190.09 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropyl)phenyl]-methylborinic acid is sourced from PubChem (CID 90141675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).