2,5-Dimethoxyphenylboronic acid boronic acid

C8H13B2O6 — CID 67486333

IUPAC—
SMILESCOc1ccc(OC)c(B(O)O)c1.O[B]O
InChIInChI=1S/C8H11BO4.BH2O2/c1-12-6-3-4-8(13-2)7(5-6)9(10)11;2-1-3/h3-5,10-11H,1-2H3;2-3H
InChIKeyZKAZZRVHNVHRLX-UHFFFAOYSA-N
MW226.81 g/mol
LogP-2.11
Rot. Bonds3

About 2,5-Dimethoxyphenylboronic acid boronic acid

2,5-Dimethoxyphenylboronic acid boronic acid (PubChem CID 67486333) has the molecular formula C8H13B2O6 and a molecular weight of 226.81 g/mol.

Molecular Properties

Compound Name2,5-Dimethoxyphenylboronic acid boronic acid
PubChem CID67486333
Molecular FormulaC8H13B2O6
Molecular Weight226.81 g/mol
Exact Mass227.09
IUPAC Name—
SMILESCOc1ccc(OC)c(B(O)O)c1.O[B]O
InChIInChI=1S/C8H11BO4.BH2O2/c1-12-6-3-4-8(13-2)7(5-6)9(10)11;2-1-3/h3-5,10-11H,1-2H3;2-3H
InChIKeyZKAZZRVHNVHRLX-UHFFFAOYSA-N
XLogP-2.11
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.81
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-methoxy-2-(methoxymethoxy)phenyl]boronic acid
CID 112694276
(2-methoxy-5-methylphenyl)boronic acid
CID 2773485
(5-methoxy-2-pentoxyphenyl)boronic acid
CID 104706038
(2-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 75537210
[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid
CID 104706043
[2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid
CID 104706134
[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid
CID 104706122
3-borono-4-methoxybenzoic acid
CID 42614541
(4-methoxy-2-sulfanylphenyl)boronic acid
CID 151943605
[5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid
CID 104706054
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326

Frequently Asked Questions

What is the IUPAC name of 2,5-Dimethoxyphenylboronic acid boronic acid?
The IUPAC name of 2,5-Dimethoxyphenylboronic acid boronic acid (CID 67486333) is not available.
What is the SMILES notation for 2,5-Dimethoxyphenylboronic acid boronic acid?
The canonical SMILES for 2,5-Dimethoxyphenylboronic acid boronic acid is COc1ccc(OC)c(B(O)O)c1.O[B]O.
What is the InChIKey of 2,5-Dimethoxyphenylboronic acid boronic acid?
The InChIKey is ZKAZZRVHNVHRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO4.BH2O2/c1-12-6-3-4-8(13-2)7(5-6)9(10)11;2-1-3/h3-5,10-11H,1-2H3;2-3H.
What are the key properties of 2,5-Dimethoxyphenylboronic acid boronic acid?
2,5-Dimethoxyphenylboronic acid boronic acid has a molecular weight of 226.81 g/mol, XLogP of -2.11, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-Dimethoxyphenylboronic acid boronic acid is sourced from PubChem (CID 67486333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).