[4-[(4-formylanilino)methyl]phenyl]boronic acid

C14H14BNO3 — CID 125469680

IUPAC[4-[(4-formylanilino)methyl]phenyl]boronic acid
SMILESO=Cc1ccc(NCc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C14H14BNO3/c17-10-12-3-7-14(8-4-12)16-9-11-1-5-13(6-2-11)15(18)19/h1-8,10,16,18-19H,9H2
InChIKeyKRNYWAIIZYYTDK-UHFFFAOYSA-N
MW255.08 g/mol
LogP0.79
Rot. Bonds5

About [4-[(4-formylanilino)methyl]phenyl]boronic acid

[4-[(4-formylanilino)methyl]phenyl]boronic acid (PubChem CID 125469680) has the molecular formula C14H14BNO3 and a molecular weight of 255.08 g/mol. Its IUPAC name is [4-[(4-formylanilino)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-formylanilino)methyl]phenyl]boronic acid
PubChem CID125469680
Molecular FormulaC14H14BNO3
Molecular Weight255.08 g/mol
Exact Mass255.11
IUPAC Name[4-[(4-formylanilino)methyl]phenyl]boronic acid
SMILESO=Cc1ccc(NCc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C14H14BNO3/c17-10-12-3-7-14(8-4-12)16-9-11-1-5-13(6-2-11)15(18)19/h1-8,10,16,18-19H,9H2
InChIKeyKRNYWAIIZYYTDK-UHFFFAOYSA-N
XLogP0.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-formylanilino)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(4-formylanilino)methyl]phenyl]boronic acid (CID 125469680) is [4-[(4-formylanilino)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-formylanilino)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4-formylanilino)methyl]phenyl]boronic acid is O=Cc1ccc(NCc2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[(4-formylanilino)methyl]phenyl]boronic acid?
The InChIKey is KRNYWAIIZYYTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO3/c17-10-12-3-7-14(8-4-12)16-9-11-1-5-13(6-2-11)15(18)19/h1-8,10,16,18-19H,9H2.
What are the key properties of [4-[(4-formylanilino)methyl]phenyl]boronic acid?
[4-[(4-formylanilino)methyl]phenyl]boronic acid has a molecular weight of 255.08 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-formylanilino)methyl]phenyl]boronic acid is sourced from PubChem (CID 125469680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).