(7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid

C12H15BN2O4 — CID 142800647

IUPAC(7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid
SMILESCCOc1cc2nc(C)c(C)nc2cc1OB(O)O
InChIInChI=1S/C12H15BN2O4/c1-4-18-11-5-9-10(6-12(11)19-13(16)17)15-8(3)7(2)14-9/h5-6,16-17H,4H2,1-3H3
InChIKeyJRDPIJRYYPDLEK-UHFFFAOYSA-N
MW262.07 g/mol
LogP0.99
Rot. Bonds4

About (7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid

(7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid (PubChem CID 142800647) has the molecular formula C12H15BN2O4 and a molecular weight of 262.07 g/mol. Its IUPAC name is (7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid.

Molecular Properties

Compound Name(7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid
PubChem CID142800647
Molecular FormulaC12H15BN2O4
Molecular Weight262.07 g/mol
Exact Mass262.11
IUPAC Name(7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid
SMILESCCOc1cc2nc(C)c(C)nc2cc1OB(O)O
InChIInChI=1S/C12H15BN2O4/c1-4-18-11-5-9-10(6-12(11)19-13(16)17)15-8(3)7(2)14-9/h5-6,16-17H,4H2,1-3H3
InChIKeyJRDPIJRYYPDLEK-UHFFFAOYSA-N
XLogP0.99
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.07
LogP ≤ 50.99
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 (7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid?
The IUPAC name of (7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid (CID 142800647) is (7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid.
What is the SMILES notation for (7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid?
The canonical SMILES for (7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid is CCOc1cc2nc(C)c(C)nc2cc1OB(O)O.
What is the InChIKey of (7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid?
The InChIKey is JRDPIJRYYPDLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O4/c1-4-18-11-5-9-10(6-12(11)19-13(16)17)15-8(3)7(2)14-9/h5-6,16-17H,4H2,1-3H3.
What are the key properties of (7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid?
(7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid has a molecular weight of 262.07 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-2,3-dimethylquinoxalin-6-yl)oxyboronic acid is sourced from PubChem (CID 142800647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).