[3-[(2-iodoacetyl)amino]phenyl]boronic acid

C8H9BINO3 — CID 4634714

IUPAC[3-[(2-iodoacetyl)amino]phenyl]boronic acid
SMILESO=C(CI)Nc1cccc(B(O)O)c1
InChIInChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)
InChIKeyLMHXPDZPXBIIEX-UHFFFAOYSA-N
MW304.88 g/mol
LogP-0.26
Rot. Bonds3

About [3-[(2-iodoacetyl)amino]phenyl]boronic acid

[3-[(2-iodoacetyl)amino]phenyl]boronic acid (PubChem CID 4634714) has the molecular formula C8H9BINO3 and a molecular weight of 304.88 g/mol. Its IUPAC name is [3-[(2-iodoacetyl)amino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-iodoacetyl)amino]phenyl]boronic acid
PubChem CID4634714
Molecular FormulaC8H9BINO3
Molecular Weight304.88 g/mol
Exact Mass304.97
IUPAC Name[3-[(2-iodoacetyl)amino]phenyl]boronic acid
SMILESO=C(CI)Nc1cccc(B(O)O)c1
InChIInChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)
InChIKeyLMHXPDZPXBIIEX-UHFFFAOYSA-N
XLogP-0.26
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.88
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-iodoacetyl)amino]phenyl]boronic acid?
The IUPAC name of [3-[(2-iodoacetyl)amino]phenyl]boronic acid (CID 4634714) is [3-[(2-iodoacetyl)amino]phenyl]boronic acid.
What is the SMILES notation for [3-[(2-iodoacetyl)amino]phenyl]boronic acid?
The canonical SMILES for [3-[(2-iodoacetyl)amino]phenyl]boronic acid is O=C(CI)Nc1cccc(B(O)O)c1.
What is the InChIKey of [3-[(2-iodoacetyl)amino]phenyl]boronic acid?
The InChIKey is LMHXPDZPXBIIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12).
What are the key properties of [3-[(2-iodoacetyl)amino]phenyl]boronic acid?
[3-[(2-iodoacetyl)amino]phenyl]boronic acid has a molecular weight of 304.88 g/mol, XLogP of -0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-iodoacetyl)amino]phenyl]boronic acid is sourced from PubChem (CID 4634714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).