3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol

C11H15BrO3 — CID 171859918

IUPAC3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol
SMILESCCOc1cccc(C(O)C(O)CBr)c1
InChIInChI=1S/C11H15BrO3/c1-2-15-9-5-3-4-8(6-9)11(14)10(13)7-12/h3-6,10-11,13-14H,2,7H2,1H3
InChIKeyZMWMATLDFUFRAL-UHFFFAOYSA-N
MW275.14 g/mol
LogP1.87
Rot. Bonds5

About 3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol

3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol (PubChem CID 171859918) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is 3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol
PubChem CID171859918
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol
SMILESCCOc1cccc(C(O)C(O)CBr)c1
InChIInChI=1S/C11H15BrO3/c1-2-15-9-5-3-4-8(6-9)11(14)10(13)7-12/h3-6,10-11,13-14H,2,7H2,1H3
InChIKeyZMWMATLDFUFRAL-UHFFFAOYSA-N
XLogP1.87
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 51.87
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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol (CID 171859918) is 3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol is CCOc1cccc(C(O)C(O)CBr)c1.
What is the InChIKey of 3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol?
The InChIKey is ZMWMATLDFUFRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3/c1-2-15-9-5-3-4-8(6-9)11(14)10(13)7-12/h3-6,10-11,13-14H,2,7H2,1H3.
What are the key properties of 3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol?
3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol has a molecular weight of 275.14 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-ethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171859918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).