3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol

C9H10BrClO3 — CID 171859575

IUPAC3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol
SMILESOc1ccc(C(O)C(O)CBr)c(Cl)c1
InChIInChI=1S/C9H10BrClO3/c10-4-8(13)9(14)6-2-1-5(12)3-7(6)11/h1-3,8-9,12-14H,4H2
InChIKeyVZWXVRGTSWWMFW-UHFFFAOYSA-N
MW281.53 g/mol
LogP1.83
Rot. Bonds3

About 3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol

3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol (PubChem CID 171859575) has the molecular formula C9H10BrClO3 and a molecular weight of 281.53 g/mol. Its IUPAC name is 3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol
PubChem CID171859575
Molecular FormulaC9H10BrClO3
Molecular Weight281.53 g/mol
Exact Mass279.95
IUPAC Name3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol
SMILESOc1ccc(C(O)C(O)CBr)c(Cl)c1
InChIInChI=1S/C9H10BrClO3/c10-4-8(13)9(14)6-2-1-5(12)3-7(6)11/h1-3,8-9,12-14H,4H2
InChIKeyVZWXVRGTSWWMFW-UHFFFAOYSA-N
XLogP1.83
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.53
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-1-(2-chloro-4-hydroxyphenyl)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-(2,4,5-trichlorophenyl)propane-1,2-diol
CID 171859795
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol
CID 171859552
3-bromo-1-(2-chloro-5-fluorophenyl)propane-1,2-diol
CID 171859545
3-chloro-4-(1-hydroxybutyl)phenol
CID 154088459
3-bromo-1-(2,4,6-trichlorophenyl)propane-1,2-diol
CID 171861192
methyl 3-(2-chloro-4-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863662
3-amino-1-(4-bromo-2-chlorophenyl)propane-1,2-diol
CID 170829088
1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170820951
3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 171859547
3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171859874
3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
CID 171861224

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol (CID 171859575) is 3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol is Oc1ccc(C(O)C(O)CBr)c(Cl)c1.
What is the InChIKey of 3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol?
The InChIKey is VZWXVRGTSWWMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO3/c10-4-8(13)9(14)6-2-1-5(12)3-7(6)11/h1-3,8-9,12-14H,4H2.
What are the key properties of 3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol?
3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol has a molecular weight of 281.53 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171859575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).