(3,4-dimethylphenyl)methylboronic acid

C9H13BO2 — CID 63702768

IUPAC(3,4-dimethylphenyl)methylboronic acid
SMILESCc1ccc(CB(O)O)cc1C
InChIInChI=1S/C9H13BO2/c1-7-3-4-9(5-8(7)2)6-10(11)12/h3-5,11-12H,6H2,1-2H3
InChIKeyMNWBIZPWPCKSRW-UHFFFAOYSA-N
MW164.01 g/mol
LogP0.86
Rot. Bonds2

About (3,4-dimethylphenyl)methylboronic acid

(3,4-dimethylphenyl)methylboronic acid (PubChem CID 63702768) has the molecular formula C9H13BO2 and a molecular weight of 164.01 g/mol. Its IUPAC name is (3,4-dimethylphenyl)methylboronic acid.

Molecular Properties

Compound Name(3,4-dimethylphenyl)methylboronic acid
PubChem CID63702768
Molecular FormulaC9H13BO2
Molecular Weight164.01 g/mol
Exact Mass164.10
IUPAC Name(3,4-dimethylphenyl)methylboronic acid
SMILESCc1ccc(CB(O)O)cc1C
InChIInChI=1S/C9H13BO2/c1-7-3-4-9(5-8(7)2)6-10(11)12/h3-5,11-12H,6H2,1-2H3
InChIKeyMNWBIZPWPCKSRW-UHFFFAOYSA-N
XLogP0.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.01
LogP ≤ 50.86
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

4-ethyl-1,2-dimethylbenzene;1,4-xylene
CID 142969887
4-[3-(3,4-dimethylphenyl)propyl]-2-methylphenol
CID 162497681
1-[(3,4-dimethylphenyl)methyl]cyclopropan-1-ol
CID 62669689
4-(2,2-dimethylpropyl)-1,2-dimethylbenzene;ethane
CID 157353786
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
dichloro-bis[(3,4-dimethylphenyl)methyl]stannane
CID 71373322
N'-amino-2-(3,4-dimethylphenyl)ethanimidamide
CID 62539150
1-(3,4-dimethylphenyl)-3-methoxy-3-methylbutan-2-ol
CID 79197168
1,2-dimethyl-4-(methylsulfonylmethyl)benzene
CID 89331302
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891
4-(3,4-dimethylphenyl)butane-1,2-diol
CID 83927957
2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol
CID 79450388

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)methylboronic acid?
The IUPAC name of (3,4-dimethylphenyl)methylboronic acid (CID 63702768) is (3,4-dimethylphenyl)methylboronic acid.
What is the SMILES notation for (3,4-dimethylphenyl)methylboronic acid?
The canonical SMILES for (3,4-dimethylphenyl)methylboronic acid is Cc1ccc(CB(O)O)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)methylboronic acid?
The InChIKey is MNWBIZPWPCKSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO2/c1-7-3-4-9(5-8(7)2)6-10(11)12/h3-5,11-12H,6H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)methylboronic acid?
(3,4-dimethylphenyl)methylboronic acid has a molecular weight of 164.01 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)methylboronic acid is sourced from PubChem (CID 63702768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).