(4-prop-2-ynoxyphenyl)boronic acid

C9H9BO3 — CID 119086652

IUPAC(4-prop-2-ynoxyphenyl)boronic acid
SMILESC#CCOc1ccc(B(O)O)cc1
InChIInChI=1S/C9H9BO3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h1,3-6,11-12H,7H2
InChIKeyZRBOPIYVZDNIBG-UHFFFAOYSA-N
MW175.98 g/mol
LogP-0.62
Rot. Bonds3

About (4-prop-2-ynoxyphenyl)boronic acid

(4-prop-2-ynoxyphenyl)boronic acid (PubChem CID 119086652) has the molecular formula C9H9BO3 and a molecular weight of 175.98 g/mol. Its IUPAC name is (4-prop-2-ynoxyphenyl)boronic acid.

Molecular Properties

Compound Name(4-prop-2-ynoxyphenyl)boronic acid
PubChem CID119086652
Molecular FormulaC9H9BO3
Molecular Weight175.98 g/mol
Exact Mass176.06
IUPAC Name(4-prop-2-ynoxyphenyl)boronic acid
SMILESC#CCOc1ccc(B(O)O)cc1
InChIInChI=1S/C9H9BO3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h1,3-6,11-12H,7H2
InChIKeyZRBOPIYVZDNIBG-UHFFFAOYSA-N
XLogP-0.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.98
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-prop-2-ynoxyphenyl)boronic acid?
The IUPAC name of (4-prop-2-ynoxyphenyl)boronic acid (CID 119086652) is (4-prop-2-ynoxyphenyl)boronic acid.
What is the SMILES notation for (4-prop-2-ynoxyphenyl)boronic acid?
The canonical SMILES for (4-prop-2-ynoxyphenyl)boronic acid is C#CCOc1ccc(B(O)O)cc1.
What is the InChIKey of (4-prop-2-ynoxyphenyl)boronic acid?
The InChIKey is ZRBOPIYVZDNIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h1,3-6,11-12H,7H2.
What are the key properties of (4-prop-2-ynoxyphenyl)boronic acid?
(4-prop-2-ynoxyphenyl)boronic acid has a molecular weight of 175.98 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-ynoxyphenyl)boronic acid is sourced from PubChem (CID 119086652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).