3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol

C9H9BrCl2O2 — CID 171859547

IUPAC3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol
SMILESOC(CBr)C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C9H9BrCl2O2/c10-4-7(13)9(14)8-5(11)2-1-3-6(8)12/h1-3,7,9,13-14H,4H2
InChIKeyQMRAZIDCLHXYHM-UHFFFAOYSA-N
MW299.98 g/mol
LogP2.78
Rot. Bonds3

About 3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol

3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol (PubChem CID 171859547) has the molecular formula C9H9BrCl2O2 and a molecular weight of 299.98 g/mol. Its IUPAC name is 3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol
PubChem CID171859547
Molecular FormulaC9H9BrCl2O2
Molecular Weight299.98 g/mol
Exact Mass297.92
IUPAC Name3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol
SMILESOC(CBr)C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C9H9BrCl2O2/c10-4-7(13)9(14)8-5(11)2-1-3-6(8)12/h1-3,7,9,13-14H,4H2
InChIKeyQMRAZIDCLHXYHM-UHFFFAOYSA-N
XLogP2.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.98
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 171861198
3-bromo-1-(2,4,6-trichlorophenyl)propane-1,2-diol
CID 171861192
1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819441
3-amino-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 170827623
4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol
CID 171891540
(1R)-1-(2,6-dichlorophenyl)hexane-1,2-diol
CID 66633917
1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863325
3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol
CID 171861207
2-(aminomethyl)-1-(2,6-dichlorophenyl)butan-1-ol
CID 65188015
1-(2-amino-6-fluorophenyl)-3-bromopropane-1,2-diol
CID 171859699
1-(2-chloro-6-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859154
3-bromo-1-(2-chloro-5-fluorophenyl)propane-1,2-diol
CID 171859545

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol (CID 171859547) is 3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol is OC(CBr)C(O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol?
The InChIKey is QMRAZIDCLHXYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2O2/c10-4-7(13)9(14)8-5(11)2-1-3-6(8)12/h1-3,7,9,13-14H,4H2.
What are the key properties of 3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol?
3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol has a molecular weight of 299.98 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol is sourced from PubChem (CID 171859547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).