[2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid

C9H11BO2 — CID 168724554

IUPAC[2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid
SMILES[2H]C([2H])=C(c1ccccc1B(O)O)C([2H])([2H])[2H]
InChIInChI=1S/C9H11BO2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-6,11-12H,1H2,2H3/i1D2,2D3
InChIKeyFPGITLXCVXWCNQ-KPAILUHGSA-N
MW167.03 g/mol
LogP0.40
Rot. Bonds3

About [2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid

[2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid (PubChem CID 168724554) has the molecular formula C9H11BO2 and a molecular weight of 167.03 g/mol. Its IUPAC name is [2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid
PubChem CID168724554
Molecular FormulaC9H11BO2
Molecular Weight167.03 g/mol
Exact Mass167.12
IUPAC Name[2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid
SMILES[2H]C([2H])=C(c1ccccc1B(O)O)C([2H])([2H])[2H]
InChIInChI=1S/C9H11BO2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-6,11-12H,1H2,2H3/i1D2,2D3
InChIKeyFPGITLXCVXWCNQ-KPAILUHGSA-N
XLogP0.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.03
LogP ≤ 50.40
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 [2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid?
The IUPAC name of [2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid (CID 168724554) is [2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid.
What is the SMILES notation for [2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid?
The canonical SMILES for [2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid is [2H]C([2H])=C(c1ccccc1B(O)O)C([2H])([2H])[2H].
What is the InChIKey of [2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid?
The InChIKey is FPGITLXCVXWCNQ-KPAILUHGSA-N. The full InChI is InChI=1S/C9H11BO2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-6,11-12H,1H2,2H3/i1D2,2D3.
What are the key properties of [2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid?
[2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid has a molecular weight of 167.03 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)phenyl]boronic acid is sourced from PubChem (CID 168724554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).