[4-(acetamidomethyl)phenyl]boronic acid

C9H12BNO3 — CID 22309454

IUPAC[4-(acetamidomethyl)phenyl]boronic acid
SMILESCC(=O)NCc1ccc(B(O)O)cc1
InChIInChI=1S/C9H12BNO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h2-5,13-14H,6H2,1H3,(H,11,12)
InChIKeyZMJVNKSOLIUBKO-UHFFFAOYSA-N
MW193.01 g/mol
LogP-1.00
Rot. Bonds3

About [4-(acetamidomethyl)phenyl]boronic acid

[4-(acetamidomethyl)phenyl]boronic acid (PubChem CID 22309454) has the molecular formula C9H12BNO3 and a molecular weight of 193.01 g/mol. Its IUPAC name is [4-(acetamidomethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(acetamidomethyl)phenyl]boronic acid
PubChem CID22309454
Molecular FormulaC9H12BNO3
Molecular Weight193.01 g/mol
Exact Mass193.09
IUPAC Name[4-(acetamidomethyl)phenyl]boronic acid
SMILESCC(=O)NCc1ccc(B(O)O)cc1
InChIInChI=1S/C9H12BNO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h2-5,13-14H,6H2,1H3,(H,11,12)
InChIKeyZMJVNKSOLIUBKO-UHFFFAOYSA-N
XLogP-1.00
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.01
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(acetamidomethyl)phenyl]boronic acid?
The IUPAC name of [4-(acetamidomethyl)phenyl]boronic acid (CID 22309454) is [4-(acetamidomethyl)phenyl]boronic acid.
What is the SMILES notation for [4-(acetamidomethyl)phenyl]boronic acid?
The canonical SMILES for [4-(acetamidomethyl)phenyl]boronic acid is CC(=O)NCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-(acetamidomethyl)phenyl]boronic acid?
The InChIKey is ZMJVNKSOLIUBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h2-5,13-14H,6H2,1H3,(H,11,12).
What are the key properties of [4-(acetamidomethyl)phenyl]boronic acid?
[4-(acetamidomethyl)phenyl]boronic acid has a molecular weight of 193.01 g/mol, XLogP of -1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetamidomethyl)phenyl]boronic acid is sourced from PubChem (CID 22309454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).