ethane;phenylboronic acid

C12H25BO2 — CID 54560949

IUPACethane;phenylboronic acid
SMILESCC.CC.CC.OB(O)c1ccccc1
InChIInChI=1S/C6H7BO2.3C2H6/c8-7(9)6-4-2-1-3-5-6;3*1-2/h1-5,8-9H;3*1-2H3
InChIKeyZQMUKSONTHSQHT-UHFFFAOYSA-N
MW212.14 g/mol
LogP2.44
Rot. Bonds1

About ethane;phenylboronic acid

ethane;phenylboronic acid (PubChem CID 54560949) has the molecular formula C12H25BO2 and a molecular weight of 212.14 g/mol. Its IUPAC name is ethane;phenylboronic acid.

Molecular Properties

Compound Nameethane;phenylboronic acid
PubChem CID54560949
Molecular FormulaC12H25BO2
Molecular Weight212.14 g/mol
Exact Mass212.19
IUPAC Nameethane;phenylboronic acid
SMILESCC.CC.CC.OB(O)c1ccccc1
InChIInChI=1S/C6H7BO2.3C2H6/c8-7(9)6-4-2-1-3-5-6;3*1-2/h1-5,8-9H;3*1-2H3
InChIKeyZQMUKSONTHSQHT-UHFFFAOYSA-N
XLogP2.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 ethane;phenylboronic acid?
The IUPAC name of ethane;phenylboronic acid (CID 54560949) is ethane;phenylboronic acid.
What is the SMILES notation for ethane;phenylboronic acid?
The canonical SMILES for ethane;phenylboronic acid is CC.CC.CC.OB(O)c1ccccc1.
What is the InChIKey of ethane;phenylboronic acid?
The InChIKey is ZQMUKSONTHSQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO2.3C2H6/c8-7(9)6-4-2-1-3-5-6;3*1-2/h1-5,8-9H;3*1-2H3.
What are the key properties of ethane;phenylboronic acid?
ethane;phenylboronic acid has a molecular weight of 212.14 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenylboronic acid is sourced from PubChem (CID 54560949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).