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

C6H11BN2O4 — CID 141128833

IUPAC[1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid
SMILESCCn1cc(OB(O)O)nc1CO
InChIInChI=1S/C6H11BN2O4/c1-2-9-3-6(13-7(11)12)8-5(9)4-10/h3,10-12H,2,4H2,1H3
InChIKeyOOMOCKONPPRIFG-UHFFFAOYSA-N
MW185.98 g/mol
LogP-1.26
Rot. Bonds4

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

[1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid (PubChem CID 141128833) has the molecular formula C6H11BN2O4 and a molecular weight of 185.98 g/mol. Its IUPAC name is [1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid.

Molecular Properties

Compound Name[1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid
PubChem CID141128833
Molecular FormulaC6H11BN2O4
Molecular Weight185.98 g/mol
Exact Mass186.08
IUPAC Name[1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid
SMILESCCn1cc(OB(O)O)nc1CO
InChIInChI=1S/C6H11BN2O4/c1-2-9-3-6(13-7(11)12)8-5(9)4-10/h3,10-12H,2,4H2,1H3
InChIKeyOOMOCKONPPRIFG-UHFFFAOYSA-N
XLogP-1.26
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.98
LogP ≤ 5-1.26
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 [1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid?
The IUPAC name of [1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid (CID 141128833) is [1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid.
What is the SMILES notation for [1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid?
The canonical SMILES for [1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid is CCn1cc(OB(O)O)nc1CO.
What is the InChIKey of [1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid?
The InChIKey is OOMOCKONPPRIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BN2O4/c1-2-9-3-6(13-7(11)12)8-5(9)4-10/h3,10-12H,2,4H2,1H3.
What are the key properties of [1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid?
[1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid has a molecular weight of 185.98 g/mol, XLogP of -1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-2-(hydroxymethyl)imidazol-4-yl]oxyboronic acid is sourced from PubChem (CID 141128833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).