1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol

C9H9BrCl2O2 — CID 171863325

IUPAC1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1c(Cl)cccc1Br
InChIInChI=1S/C9H9BrCl2O2/c10-5-2-1-3-6(12)8(5)9(14)7(13)4-11/h1-3,7,9,13-14H,4H2
InChIKeyLVHJWPDYZBLRIF-UHFFFAOYSA-N
MW299.98 g/mol
LogP2.74
Rot. Bonds3

About 1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol

1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol (PubChem CID 171863325) has the molecular formula C9H9BrCl2O2 and a molecular weight of 299.98 g/mol. Its IUPAC name is 1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol
PubChem CID171863325
Molecular FormulaC9H9BrCl2O2
Molecular Weight299.98 g/mol
Exact Mass297.92
IUPAC Name1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1c(Cl)cccc1Br
InChIInChI=1S/C9H9BrCl2O2/c10-5-2-1-3-6(12)8(5)9(14)7(13)4-11/h1-3,7,9,13-14H,4H2
InChIKeyLVHJWPDYZBLRIF-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-6-chlorophenyl)-3-chloropropane-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-(2,6-dichlorophenyl)propane-1,2-diol
CID 171859547
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326
1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819441
3-amino-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 170827623
3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
CID 171863335
1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863117
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
(1S)-1-(2-bromo-6-chlorophenyl)ethane-1,2-diamine
CID 131086535
(2-bromo-6-chlorophenyl)-(2,5-dibromothiophen-3-yl)methanol
CID 114269187
(1R)-1-(2-bromo-6-chlorophenyl)ethanamine
CID 130968340
3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol
CID 171861659

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol?
The IUPAC name of 1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol (CID 171863325) is 1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol?
The canonical SMILES for 1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol is OC(CCl)C(O)c1c(Cl)cccc1Br.
What is the InChIKey of 1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol?
The InChIKey is LVHJWPDYZBLRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2O2/c10-5-2-1-3-6(12)8(5)9(14)7(13)4-11/h1-3,7,9,13-14H,4H2.
What are the key properties of 1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol?
1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol has a molecular weight of 299.98 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol is sourced from PubChem (CID 171863325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).