3-(3-bromo-4-methoxyphenyl)propane-1,2-diol

C10H13BrO3 — CID 56930742

IUPAC3-(3-bromo-4-methoxyphenyl)propane-1,2-diol
SMILESCOc1ccc(CC(O)CO)cc1Br
InChIInChI=1S/C10H13BrO3/c1-14-10-3-2-7(5-9(10)11)4-8(13)6-12/h2-3,5,8,12-13H,4,6H2,1H3
InChIKeyYFEYTUHHFKQOFX-UHFFFAOYSA-N
MW261.11 g/mol
LogP1.35
Rot. Bonds4

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

3-(3-bromo-4-methoxyphenyl)propane-1,2-diol (PubChem CID 56930742) has the molecular formula C10H13BrO3 and a molecular weight of 261.11 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)propane-1,2-diol
PubChem CID56930742
Molecular FormulaC10H13BrO3
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name3-(3-bromo-4-methoxyphenyl)propane-1,2-diol
SMILESCOc1ccc(CC(O)CO)cc1Br
InChIInChI=1S/C10H13BrO3/c1-14-10-3-2-7(5-9(10)11)4-8(13)6-12/h2-3,5,8,12-13H,4,6H2,1H3
InChIKeyYFEYTUHHFKQOFX-UHFFFAOYSA-N
XLogP1.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)propane-1,2-diol (CID 56930742) is 3-(3-bromo-4-methoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)propane-1,2-diol is COc1ccc(CC(O)CO)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)propane-1,2-diol?
The InChIKey is YFEYTUHHFKQOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-14-10-3-2-7(5-9(10)11)4-8(13)6-12/h2-3,5,8,12-13H,4,6H2,1H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)propane-1,2-diol?
3-(3-bromo-4-methoxyphenyl)propane-1,2-diol has a molecular weight of 261.11 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 56930742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).