[3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid

C9H13BO4 — CID 174806441

IUPAC[3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid
SMILESCOc1ccc(CB(O)O)cc1CO
InChIInChI=1S/C9H13BO4/c1-14-9-3-2-7(5-10(12)13)4-8(9)6-11/h2-4,11-13H,5-6H2,1H3
InChIKeyKYXJHHRQEUXGEG-UHFFFAOYSA-N
MW196.01 g/mol
LogP-0.26
Rot. Bonds4

About [3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid

[3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid (PubChem CID 174806441) has the molecular formula C9H13BO4 and a molecular weight of 196.01 g/mol. Its IUPAC name is [3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid.

Molecular Properties

Compound Name[3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid
PubChem CID174806441
Molecular FormulaC9H13BO4
Molecular Weight196.01 g/mol
Exact Mass196.09
IUPAC Name[3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid
SMILESCOc1ccc(CB(O)O)cc1CO
InChIInChI=1S/C9H13BO4/c1-14-9-3-2-7(5-10(12)13)4-8(9)6-11/h2-4,11-13H,5-6H2,1H3
InChIKeyKYXJHHRQEUXGEG-UHFFFAOYSA-N
XLogP-0.26
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.01
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
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 [3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid?
The IUPAC name of [3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid (CID 174806441) is [3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid.
What is the SMILES notation for [3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid?
The canonical SMILES for [3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid is COc1ccc(CB(O)O)cc1CO.
What is the InChIKey of [3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid?
The InChIKey is KYXJHHRQEUXGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO4/c1-14-9-3-2-7(5-10(12)13)4-8(9)6-11/h2-4,11-13H,5-6H2,1H3.
What are the key properties of [3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid?
[3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid has a molecular weight of 196.01 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-4-methoxyphenyl]methylboronic acid is sourced from PubChem (CID 174806441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).