(2,6-dimethoxy-4-methylphenyl)boronic acid

C9H13BO4 — CID 18936507

IUPAC(2,6-dimethoxy-4-methylphenyl)boronic acid
SMILESCOc1cc(C)cc(OC)c1B(O)O
InChIInChI=1S/C9H13BO4/c1-6-4-7(13-2)9(10(11)12)8(5-6)14-3/h4-5,11-12H,1-3H3
InChIKeyKYPCCSCZXRYUAE-UHFFFAOYSA-N
MW196.01 g/mol
LogP-0.31
Rot. Bonds3

About (2,6-dimethoxy-4-methylphenyl)boronic acid

(2,6-dimethoxy-4-methylphenyl)boronic acid (PubChem CID 18936507) has the molecular formula C9H13BO4 and a molecular weight of 196.01 g/mol. Its IUPAC name is (2,6-dimethoxy-4-methylphenyl)boronic acid.

Molecular Properties

Compound Name(2,6-dimethoxy-4-methylphenyl)boronic acid
PubChem CID18936507
Molecular FormulaC9H13BO4
Molecular Weight196.01 g/mol
Exact Mass196.09
IUPAC Name(2,6-dimethoxy-4-methylphenyl)boronic acid
SMILESCOc1cc(C)cc(OC)c1B(O)O
InChIInChI=1S/C9H13BO4/c1-6-4-7(13-2)9(10(11)12)8(5-6)14-3/h4-5,11-12H,1-3H3
InChIKeyKYPCCSCZXRYUAE-UHFFFAOYSA-N
XLogP-0.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.01
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2,6-dimethoxy-4-methylphenyl)boronic acid?
The IUPAC name of (2,6-dimethoxy-4-methylphenyl)boronic acid (CID 18936507) is (2,6-dimethoxy-4-methylphenyl)boronic acid.
What is the SMILES notation for (2,6-dimethoxy-4-methylphenyl)boronic acid?
The canonical SMILES for (2,6-dimethoxy-4-methylphenyl)boronic acid is COc1cc(C)cc(OC)c1B(O)O.
What is the InChIKey of (2,6-dimethoxy-4-methylphenyl)boronic acid?
The InChIKey is KYPCCSCZXRYUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO4/c1-6-4-7(13-2)9(10(11)12)8(5-6)14-3/h4-5,11-12H,1-3H3.
What are the key properties of (2,6-dimethoxy-4-methylphenyl)boronic acid?
(2,6-dimethoxy-4-methylphenyl)boronic acid has a molecular weight of 196.01 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxy-4-methylphenyl)boronic acid is sourced from PubChem (CID 18936507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).