4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol

C9H8BrClO — CID 90190832

IUPAC4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol
SMILES[2H]C([2H])(C=C)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C9H8BrClO/c1-2-3-6-4-7(10)5-8(11)9(6)12/h2,4-5,12H,1,3H2/i3D2
InChIKeyOIJACWUOKJSWKL-SMZGMGDZSA-N
MW249.53 g/mol
LogP3.54
Rot. Bonds2

About 4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol

4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol (PubChem CID 90190832) has the molecular formula C9H8BrClO and a molecular weight of 249.53 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol
PubChem CID90190832
Molecular FormulaC9H8BrClO
Molecular Weight249.53 g/mol
Exact Mass247.96
IUPAC Name4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol
SMILES[2H]C([2H])(C=C)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C9H8BrClO/c1-2-3-6-4-7(10)5-8(11)9(6)12/h2,4-5,12H,1,3H2/i3D2
InChIKeyOIJACWUOKJSWKL-SMZGMGDZSA-N
XLogP3.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol 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 4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol?
The IUPAC name of 4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol (CID 90190832) is 4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol?
The canonical SMILES for 4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol is [2H]C([2H])(C=C)c1cc(Br)cc(Cl)c1O.
What is the InChIKey of 4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol?
The InChIKey is OIJACWUOKJSWKL-SMZGMGDZSA-N. The full InChI is InChI=1S/C9H8BrClO/c1-2-3-6-4-7(10)5-8(11)9(6)12/h2,4-5,12H,1,3H2/i3D2.
What are the key properties of 4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol?
4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol has a molecular weight of 249.53 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-(1,1-dideuterioprop-2-enyl)phenol is sourced from PubChem (CID 90190832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).