[2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid

C5H9BN2O4 — CID 141128829

IUPAC[2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid
SMILESCn1cc(OB(O)O)nc1CO
InChIInChI=1S/C5H9BN2O4/c1-8-2-5(12-6(10)11)7-4(8)3-9/h2,9-11H,3H2,1H3
InChIKeyCCZCJRUUCANMIA-UHFFFAOYSA-N
MW171.95 g/mol
LogP-1.74
Rot. Bonds3

About [2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid

[2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid (PubChem CID 141128829) has the molecular formula C5H9BN2O4 and a molecular weight of 171.95 g/mol. Its IUPAC name is [2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid
PubChem CID141128829
Molecular FormulaC5H9BN2O4
Molecular Weight171.95 g/mol
Exact Mass172.07
IUPAC Name[2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid
SMILESCn1cc(OB(O)O)nc1CO
InChIInChI=1S/C5H9BN2O4/c1-8-2-5(12-6(10)11)7-4(8)3-9/h2,9-11H,3H2,1H3
InChIKeyCCZCJRUUCANMIA-UHFFFAOYSA-N
XLogP-1.74
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.95
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid?
The IUPAC name of [2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid (CID 141128829) is [2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid.
What is the SMILES notation for [2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid?
The canonical SMILES for [2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid is Cn1cc(OB(O)O)nc1CO.
What is the InChIKey of [2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid?
The InChIKey is CCZCJRUUCANMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BN2O4/c1-8-2-5(12-6(10)11)7-4(8)3-9/h2,9-11H,3H2,1H3.
What are the key properties of [2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid?
[2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid has a molecular weight of 171.95 g/mol, XLogP of -1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-1-methylimidazol-4-yl]oxyboronic acid is sourced from PubChem (CID 141128829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).