3-bromo-6-chloro-2-prop-2-enylphenol

C9H8BrClO — CID 90190738

IUPAC3-bromo-6-chloro-2-prop-2-enylphenol
SMILESC=CCc1c(Br)ccc(Cl)c1O
InChIInChI=1S/C9H8BrClO/c1-2-3-6-7(10)4-5-8(11)9(6)12/h2,4-5,12H,1,3H2
InChIKeyOECMUKHICUKMSB-UHFFFAOYSA-N
MW247.52 g/mol
LogP3.54
Rot. Bonds2

About 3-bromo-6-chloro-2-prop-2-enylphenol

3-bromo-6-chloro-2-prop-2-enylphenol (PubChem CID 90190738) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-prop-2-enylphenol.

Molecular Properties

Compound Name3-bromo-6-chloro-2-prop-2-enylphenol
PubChem CID90190738
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name3-bromo-6-chloro-2-prop-2-enylphenol
SMILESC=CCc1c(Br)ccc(Cl)c1O
InChIInChI=1S/C9H8BrClO/c1-2-3-6-7(10)4-5-8(11)9(6)12/h2,4-5,12H,1,3H2
InChIKeyOECMUKHICUKMSB-UHFFFAOYSA-N
XLogP3.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-prop-2-enylphenol?
The IUPAC name of 3-bromo-6-chloro-2-prop-2-enylphenol (CID 90190738) is 3-bromo-6-chloro-2-prop-2-enylphenol.
What is the SMILES notation for 3-bromo-6-chloro-2-prop-2-enylphenol?
The canonical SMILES for 3-bromo-6-chloro-2-prop-2-enylphenol is C=CCc1c(Br)ccc(Cl)c1O.
What is the InChIKey of 3-bromo-6-chloro-2-prop-2-enylphenol?
The InChIKey is OECMUKHICUKMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO/c1-2-3-6-7(10)4-5-8(11)9(6)12/h2,4-5,12H,1,3H2.
What are the key properties of 3-bromo-6-chloro-2-prop-2-enylphenol?
3-bromo-6-chloro-2-prop-2-enylphenol has a molecular weight of 247.52 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-2-prop-2-enylphenol is sourced from PubChem (CID 90190738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).