1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol

C11H13BrO2 — CID 79190451

IUPAC1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol
SMILESC=C(C)C(O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C11H13BrO2/c1-7(2)11(13)8-4-5-10(14-3)9(12)6-8/h4-6,11,13H,1H2,2-3H3
InChIKeyZWBORTDVMCROOP-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.07
Rot. Bonds3

About 1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol

1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol (PubChem CID 79190451) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol
PubChem CID79190451
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol
SMILESC=C(C)C(O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C11H13BrO2/c1-7(2)11(13)8-4-5-10(14-3)9(12)6-8/h4-6,11,13H,1H2,2-3H3
InChIKeyZWBORTDVMCROOP-UHFFFAOYSA-N
XLogP3.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol (CID 79190451) is 1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol is C=C(C)C(O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol?
The InChIKey is ZWBORTDVMCROOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7(2)11(13)8-4-5-10(14-3)9(12)6-8/h4-6,11,13H,1H2,2-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol?
1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol has a molecular weight of 257.13 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol is sourced from PubChem (CID 79190451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).