3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol

C10H12BrClO3 — CID 171861207

IUPAC3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol
SMILESCOc1c(Cl)cccc1C(O)C(O)CBr
InChIInChI=1S/C10H12BrClO3/c1-15-10-6(3-2-4-7(10)12)9(14)8(13)5-11/h2-4,8-9,13-14H,5H2,1H3
InChIKeyILCDZVQPRORAKI-UHFFFAOYSA-N
MW295.56 g/mol
LogP2.14
Rot. Bonds4

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

3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol (PubChem CID 171861207) has the molecular formula C10H12BrClO3 and a molecular weight of 295.56 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol
PubChem CID171861207
Molecular FormulaC10H12BrClO3
Molecular Weight295.56 g/mol
Exact Mass293.97
IUPAC Name3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol
SMILESCOc1c(Cl)cccc1C(O)C(O)CBr
InChIInChI=1S/C10H12BrClO3/c1-15-10-6(3-2-4-7(10)12)9(14)8(13)5-11/h2-4,8-9,13-14H,5H2,1H3
InChIKeyILCDZVQPRORAKI-UHFFFAOYSA-N
XLogP2.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.56
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
CID 171861224
3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 171859547
3-(3-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid
CID 82619390
2-amino-2-(3-chloro-2-methoxyphenyl)ethanol
CID 82608026
3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol
CID 171859819
1-(3-chloro-2-methoxyphenyl)-2-methylpropan-1-amine
CID 83689427
ethyl 2-(3-chloro-2-methoxyphenyl)propanoate
CID 70047747
3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol
CID 171859876
3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol
CID 171859795
(1S)-1-(3-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 55270391
2,2-dichloro-1-(3-chloro-2-propan-2-yloxyphenyl)ethanol
CID 164893094
(3-chloro-2-methoxyphenyl)methanol
CID 54184130

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol (CID 171861207) is 3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol is COc1c(Cl)cccc1C(O)C(O)CBr.
What is the InChIKey of 3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol?
The InChIKey is ILCDZVQPRORAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO3/c1-15-10-6(3-2-4-7(10)12)9(14)8(13)5-11/h2-4,8-9,13-14H,5H2,1H3.
What are the key properties of 3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol?
3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol has a molecular weight of 295.56 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171861207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).