(4-iodophenyl)boronic acid;molecular hydrogen

C6H10BIO2 — CID 160500107

IUPAC(4-iodophenyl)boronic acid;molecular hydrogen
SMILESOB(O)c1ccc(I)cc1.[H][H].[H][H]
InChIInChI=1S/C6H6BIO2.2H2/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4,9-10H;2*1H
InChIKeyQRRDPPLVEXLSSY-UHFFFAOYSA-N
MW251.86 g/mol
LogP0.46
Rot. Bonds1

About (4-iodophenyl)boronic acid;molecular hydrogen

(4-iodophenyl)boronic acid;molecular hydrogen (PubChem CID 160500107) has the molecular formula C6H10BIO2 and a molecular weight of 251.86 g/mol. Its IUPAC name is (4-iodophenyl)boronic acid;molecular hydrogen.

Molecular Properties

Compound Name(4-iodophenyl)boronic acid;molecular hydrogen
PubChem CID160500107
Molecular FormulaC6H10BIO2
Molecular Weight251.86 g/mol
Exact Mass251.98
IUPAC Name(4-iodophenyl)boronic acid;molecular hydrogen
SMILESOB(O)c1ccc(I)cc1.[H][H].[H][H]
InChIInChI=1S/C6H6BIO2.2H2/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4,9-10H;2*1H
InChIKeyQRRDPPLVEXLSSY-UHFFFAOYSA-N
XLogP0.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.86
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (4-iodophenyl)boronic acid;molecular hydrogen?
The IUPAC name of (4-iodophenyl)boronic acid;molecular hydrogen (CID 160500107) is (4-iodophenyl)boronic acid;molecular hydrogen.
What is the SMILES notation for (4-iodophenyl)boronic acid;molecular hydrogen?
The canonical SMILES for (4-iodophenyl)boronic acid;molecular hydrogen is OB(O)c1ccc(I)cc1.[H][H].[H][H].
What is the InChIKey of (4-iodophenyl)boronic acid;molecular hydrogen?
The InChIKey is QRRDPPLVEXLSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BIO2.2H2/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4,9-10H;2*1H.
What are the key properties of (4-iodophenyl)boronic acid;molecular hydrogen?
(4-iodophenyl)boronic acid;molecular hydrogen has a molecular weight of 251.86 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)boronic acid;molecular hydrogen is sourced from PubChem (CID 160500107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).