(6-ethoxynaphthalen-2-yl)boronic acid

C12H13BO3 — CID 4641693

IUPAC(6-ethoxynaphthalen-2-yl)boronic acid
SMILESCCOc1ccc2cc(B(O)O)ccc2c1
InChIInChI=1S/C12H13BO3/c1-2-16-12-6-4-9-7-11(13(14)15)5-3-10(9)8-12/h3-8,14-15H,2H2,1H3
InChIKeyINXXVGFSXYJGHI-UHFFFAOYSA-N
MW216.04 g/mol
LogP0.92
Rot. Bonds3

About (6-ethoxynaphthalen-2-yl)boronic acid

(6-ethoxynaphthalen-2-yl)boronic acid (PubChem CID 4641693) has the molecular formula C12H13BO3 and a molecular weight of 216.04 g/mol. Its IUPAC name is (6-ethoxynaphthalen-2-yl)boronic acid.

Molecular Properties

Compound Name(6-ethoxynaphthalen-2-yl)boronic acid
PubChem CID4641693
Molecular FormulaC12H13BO3
Molecular Weight216.04 g/mol
Exact Mass216.10
IUPAC Name(6-ethoxynaphthalen-2-yl)boronic acid
SMILESCCOc1ccc2cc(B(O)O)ccc2c1
InChIInChI=1S/C12H13BO3/c1-2-16-12-6-4-9-7-11(13(14)15)5-3-10(9)8-12/h3-8,14-15H,2H2,1H3
InChIKeyINXXVGFSXYJGHI-UHFFFAOYSA-N
XLogP0.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.04
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (6-ethoxynaphthalen-2-yl)boronic acid?
The IUPAC name of (6-ethoxynaphthalen-2-yl)boronic acid (CID 4641693) is (6-ethoxynaphthalen-2-yl)boronic acid.
What is the SMILES notation for (6-ethoxynaphthalen-2-yl)boronic acid?
The canonical SMILES for (6-ethoxynaphthalen-2-yl)boronic acid is CCOc1ccc2cc(B(O)O)ccc2c1.
What is the InChIKey of (6-ethoxynaphthalen-2-yl)boronic acid?
The InChIKey is INXXVGFSXYJGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BO3/c1-2-16-12-6-4-9-7-11(13(14)15)5-3-10(9)8-12/h3-8,14-15H,2H2,1H3.
What are the key properties of (6-ethoxynaphthalen-2-yl)boronic acid?
(6-ethoxynaphthalen-2-yl)boronic acid has a molecular weight of 216.04 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxynaphthalen-2-yl)boronic acid is sourced from PubChem (CID 4641693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).