(4-methoxycarbonylphenyl)boronic acid

C8H9BO4 — CID 2734369

IUPAC(4-methoxycarbonylphenyl)boronic acid
SMILESCOC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C8H9BO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5,11-12H,1H3
InChIKeyPQCXFUXRTRESBD-UHFFFAOYSA-N
MW179.97 g/mol
LogP-0.85
Rot. Bonds2

About (4-methoxycarbonylphenyl)boronic acid

(4-methoxycarbonylphenyl)boronic acid (PubChem CID 2734369) has the molecular formula C8H9BO4 and a molecular weight of 179.97 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)boronic acid.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)boronic acid
PubChem CID2734369
Molecular FormulaC8H9BO4
Molecular Weight179.97 g/mol
Exact Mass180.06
IUPAC Name(4-methoxycarbonylphenyl)boronic acid
SMILESCOC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C8H9BO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5,11-12H,1H3
InChIKeyPQCXFUXRTRESBD-UHFFFAOYSA-N
XLogP-0.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.97
LogP ≤ 5-0.85
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 (4-methoxycarbonylphenyl)boronic acid?
The IUPAC name of (4-methoxycarbonylphenyl)boronic acid (CID 2734369) is (4-methoxycarbonylphenyl)boronic acid.
What is the SMILES notation for (4-methoxycarbonylphenyl)boronic acid?
The canonical SMILES for (4-methoxycarbonylphenyl)boronic acid is COC(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)boronic acid?
The InChIKey is PQCXFUXRTRESBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5,11-12H,1H3.
What are the key properties of (4-methoxycarbonylphenyl)boronic acid?
(4-methoxycarbonylphenyl)boronic acid has a molecular weight of 179.97 g/mol, XLogP of -0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)boronic acid is sourced from PubChem (CID 2734369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).