(2-ethoxycarbonylphenyl)boronic acid

C9H11BO4 — CID 2773405

IUPAC(2-ethoxycarbonylphenyl)boronic acid
SMILESCCOC(=O)c1ccccc1B(O)O
InChIInChI=1S/C9H11BO4/c1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-6,12-13H,2H2,1H3
InChIKeyQZKVVOXAEBCLPZ-UHFFFAOYSA-N
MW193.99 g/mol
LogP-0.46
Rot. Bonds3

About (2-ethoxycarbonylphenyl)boronic acid

(2-ethoxycarbonylphenyl)boronic acid (PubChem CID 2773405) has the molecular formula C9H11BO4 and a molecular weight of 193.99 g/mol. Its IUPAC name is (2-ethoxycarbonylphenyl)boronic acid.

Molecular Properties

Compound Name(2-ethoxycarbonylphenyl)boronic acid
PubChem CID2773405
Molecular FormulaC9H11BO4
Molecular Weight193.99 g/mol
Exact Mass194.08
IUPAC Name(2-ethoxycarbonylphenyl)boronic acid
SMILESCCOC(=O)c1ccccc1B(O)O
InChIInChI=1S/C9H11BO4/c1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-6,12-13H,2H2,1H3
InChIKeyQZKVVOXAEBCLPZ-UHFFFAOYSA-N
XLogP-0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.99
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxycarbonylphenyl)boronic acid?
The IUPAC name of (2-ethoxycarbonylphenyl)boronic acid (CID 2773405) is (2-ethoxycarbonylphenyl)boronic acid.
What is the SMILES notation for (2-ethoxycarbonylphenyl)boronic acid?
The canonical SMILES for (2-ethoxycarbonylphenyl)boronic acid is CCOC(=O)c1ccccc1B(O)O.
What is the InChIKey of (2-ethoxycarbonylphenyl)boronic acid?
The InChIKey is QZKVVOXAEBCLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO4/c1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-6,12-13H,2H2,1H3.
What are the key properties of (2-ethoxycarbonylphenyl)boronic acid?
(2-ethoxycarbonylphenyl)boronic acid has a molecular weight of 193.99 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonylphenyl)boronic acid is sourced from PubChem (CID 2773405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).