3-bromo-6-iodo-2-isocyanatophenol

C7H3BrINO2 — CID 169352819

IUPAC3-bromo-6-iodo-2-isocyanatophenol
SMILESO=C=Nc1c(Br)ccc(I)c1O
InChIInChI=1S/C7H3BrINO2/c8-4-1-2-5(9)7(12)6(4)10-3-11/h1-2,12H
InChIKeyGMRLJPSABKJXIN-UHFFFAOYSA-N
MW339.91 g/mol
LogP2.73
Rot. Bonds1

About 3-bromo-6-iodo-2-isocyanatophenol

3-bromo-6-iodo-2-isocyanatophenol (PubChem CID 169352819) has the molecular formula C7H3BrINO2 and a molecular weight of 339.91 g/mol. Its IUPAC name is 3-bromo-6-iodo-2-isocyanatophenol.

Molecular Properties

Compound Name3-bromo-6-iodo-2-isocyanatophenol
PubChem CID169352819
Molecular FormulaC7H3BrINO2
Molecular Weight339.91 g/mol
Exact Mass338.84
IUPAC Name3-bromo-6-iodo-2-isocyanatophenol
SMILESO=C=Nc1c(Br)ccc(I)c1O
InChIInChI=1S/C7H3BrINO2/c8-4-1-2-5(9)7(12)6(4)10-3-11/h1-2,12H
InChIKeyGMRLJPSABKJXIN-UHFFFAOYSA-N
XLogP2.73
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.91
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-bromo-6-iodo-2-isocyanatophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-iodo-2-isocyanatophenol?
The IUPAC name of 3-bromo-6-iodo-2-isocyanatophenol (CID 169352819) is 3-bromo-6-iodo-2-isocyanatophenol.
What is the SMILES notation for 3-bromo-6-iodo-2-isocyanatophenol?
The canonical SMILES for 3-bromo-6-iodo-2-isocyanatophenol is O=C=Nc1c(Br)ccc(I)c1O.
What is the InChIKey of 3-bromo-6-iodo-2-isocyanatophenol?
The InChIKey is GMRLJPSABKJXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrINO2/c8-4-1-2-5(9)7(12)6(4)10-3-11/h1-2,12H.
What are the key properties of 3-bromo-6-iodo-2-isocyanatophenol?
3-bromo-6-iodo-2-isocyanatophenol has a molecular weight of 339.91 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-iodo-2-isocyanatophenol is sourced from PubChem (CID 169352819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).