(1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid

C8H12BNO5 — CID 142797924

IUPAC(1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid
SMILESCCn1cc(OC)c(OB(O)O)cc1=O
InChIInChI=1S/C8H12BNO5/c1-3-10-5-7(14-2)6(4-8(10)11)15-9(12)13/h4-5,12-13H,3H2,1-2H3
InChIKeyJAIDPICAIYQIIN-UHFFFAOYSA-N
MW213.00 g/mol
LogP-0.77
Rot. Bonds4

About (1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid

(1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid (PubChem CID 142797924) has the molecular formula C8H12BNO5 and a molecular weight of 213.00 g/mol. Its IUPAC name is (1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid.

Molecular Properties

Compound Name(1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid
PubChem CID142797924
Molecular FormulaC8H12BNO5
Molecular Weight213.00 g/mol
Exact Mass213.08
IUPAC Name(1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid
SMILESCCn1cc(OC)c(OB(O)O)cc1=O
InChIInChI=1S/C8H12BNO5/c1-3-10-5-7(14-2)6(4-8(10)11)15-9(12)13/h4-5,12-13H,3H2,1-2H3
InChIKeyJAIDPICAIYQIIN-UHFFFAOYSA-N
XLogP-0.77
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.00
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
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-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid?
The IUPAC name of (1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid (CID 142797924) is (1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid.
What is the SMILES notation for (1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid?
The canonical SMILES for (1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid is CCn1cc(OC)c(OB(O)O)cc1=O.
What is the InChIKey of (1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid?
The InChIKey is JAIDPICAIYQIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO5/c1-3-10-5-7(14-2)6(4-8(10)11)15-9(12)13/h4-5,12-13H,3H2,1-2H3.
What are the key properties of (1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid?
(1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid has a molecular weight of 213.00 g/mol, XLogP of -0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-methoxy-2-oxo-4-pyridinyl)oxyboronic acid is sourced from PubChem (CID 142797924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).