(3-ethylimidazol-4-yl)oxyboronic acid

C5H9BN2O3 — CID 142795964

IUPAC(3-ethylimidazol-4-yl)oxyboronic acid
SMILESCCn1cncc1OB(O)O
InChIInChI=1S/C5H9BN2O3/c1-2-8-4-7-3-5(8)11-6(9)10/h3-4,9-10H,2H2,1H3
InChIKeyVIMFOVKHYCZPTD-UHFFFAOYSA-N
MW155.95 g/mol
LogP-0.75
Rot. Bonds3

About (3-ethylimidazol-4-yl)oxyboronic acid

(3-ethylimidazol-4-yl)oxyboronic acid (PubChem CID 142795964) has the molecular formula C5H9BN2O3 and a molecular weight of 155.95 g/mol. Its IUPAC name is (3-ethylimidazol-4-yl)oxyboronic acid.

Molecular Properties

Compound Name(3-ethylimidazol-4-yl)oxyboronic acid
PubChem CID142795964
Molecular FormulaC5H9BN2O3
Molecular Weight155.95 g/mol
Exact Mass156.07
IUPAC Name(3-ethylimidazol-4-yl)oxyboronic acid
SMILESCCn1cncc1OB(O)O
InChIInChI=1S/C5H9BN2O3/c1-2-8-4-7-3-5(8)11-6(9)10/h3-4,9-10H,2H2,1H3
InChIKeyVIMFOVKHYCZPTD-UHFFFAOYSA-N
XLogP-0.75
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.95
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethylimidazol-4-yl)oxyboronic acid?
The IUPAC name of (3-ethylimidazol-4-yl)oxyboronic acid (CID 142795964) is (3-ethylimidazol-4-yl)oxyboronic acid.
What is the SMILES notation for (3-ethylimidazol-4-yl)oxyboronic acid?
The canonical SMILES for (3-ethylimidazol-4-yl)oxyboronic acid is CCn1cncc1OB(O)O.
What is the InChIKey of (3-ethylimidazol-4-yl)oxyboronic acid?
The InChIKey is VIMFOVKHYCZPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BN2O3/c1-2-8-4-7-3-5(8)11-6(9)10/h3-4,9-10H,2H2,1H3.
What are the key properties of (3-ethylimidazol-4-yl)oxyboronic acid?
(3-ethylimidazol-4-yl)oxyboronic acid has a molecular weight of 155.95 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylimidazol-4-yl)oxyboronic acid is sourced from PubChem (CID 142795964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).