(2-hydroxy-3-iodo-5-methylphenyl)boronic acid

C7H8BIO3 — CID 130141621

IUPAC(2-hydroxy-3-iodo-5-methylphenyl)boronic acid
SMILESCc1cc(I)c(O)c(B(O)O)c1
InChIInChI=1S/C7H8BIO3/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,10-12H,1H3
InChIKeyVGVDVAJWJKOMTA-UHFFFAOYSA-N
MW277.85 g/mol
LogP-0.01
Rot. Bonds1

About (2-hydroxy-3-iodo-5-methylphenyl)boronic acid

(2-hydroxy-3-iodo-5-methylphenyl)boronic acid (PubChem CID 130141621) has the molecular formula C7H8BIO3 and a molecular weight of 277.85 g/mol. Its IUPAC name is (2-hydroxy-3-iodo-5-methylphenyl)boronic acid.

Molecular Properties

Compound Name(2-hydroxy-3-iodo-5-methylphenyl)boronic acid
PubChem CID130141621
Molecular FormulaC7H8BIO3
Molecular Weight277.85 g/mol
Exact Mass277.96
IUPAC Name(2-hydroxy-3-iodo-5-methylphenyl)boronic acid
SMILESCc1cc(I)c(O)c(B(O)O)c1
InChIInChI=1S/C7H8BIO3/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,10-12H,1H3
InChIKeyVGVDVAJWJKOMTA-UHFFFAOYSA-N
XLogP-0.01
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.85
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2-hydroxy-3-iodo-5-methylphenyl)boronic acid?
The IUPAC name of (2-hydroxy-3-iodo-5-methylphenyl)boronic acid (CID 130141621) is (2-hydroxy-3-iodo-5-methylphenyl)boronic acid.
What is the SMILES notation for (2-hydroxy-3-iodo-5-methylphenyl)boronic acid?
The canonical SMILES for (2-hydroxy-3-iodo-5-methylphenyl)boronic acid is Cc1cc(I)c(O)c(B(O)O)c1.
What is the InChIKey of (2-hydroxy-3-iodo-5-methylphenyl)boronic acid?
The InChIKey is VGVDVAJWJKOMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BIO3/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,10-12H,1H3.
What are the key properties of (2-hydroxy-3-iodo-5-methylphenyl)boronic acid?
(2-hydroxy-3-iodo-5-methylphenyl)boronic acid has a molecular weight of 277.85 g/mol, XLogP of -0.01, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-iodo-5-methylphenyl)boronic acid is sourced from PubChem (CID 130141621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).