4-bromo-2-chloro-6-prop-2-enylphenol

C9H8BrClO — CID 54848779

IUPAC4-bromo-2-chloro-6-prop-2-enylphenol
SMILESC=CCc1cc(Br)cc(Cl)c1O
InChIInChI=1S/C9H8BrClO/c1-2-3-6-4-7(10)5-8(11)9(6)12/h2,4-5,12H,1,3H2
InChIKeyOIJACWUOKJSWKL-UHFFFAOYSA-N
MW247.52 g/mol
LogP3.54
Rot. Bonds2

About 4-bromo-2-chloro-6-prop-2-enylphenol

4-bromo-2-chloro-6-prop-2-enylphenol (PubChem CID 54848779) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-prop-2-enylphenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-prop-2-enylphenol
PubChem CID54848779
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name4-bromo-2-chloro-6-prop-2-enylphenol
SMILESC=CCc1cc(Br)cc(Cl)c1O
InChIInChI=1S/C9H8BrClO/c1-2-3-6-4-7(10)5-8(11)9(6)12/h2,4-5,12H,1,3H2
InChIKeyOIJACWUOKJSWKL-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 4-bromo-2-chloro-6-prop-2-enylphenol?
The IUPAC name of 4-bromo-2-chloro-6-prop-2-enylphenol (CID 54848779) is 4-bromo-2-chloro-6-prop-2-enylphenol.
What is the SMILES notation for 4-bromo-2-chloro-6-prop-2-enylphenol?
The canonical SMILES for 4-bromo-2-chloro-6-prop-2-enylphenol is C=CCc1cc(Br)cc(Cl)c1O.
What is the InChIKey of 4-bromo-2-chloro-6-prop-2-enylphenol?
The InChIKey is OIJACWUOKJSWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO/c1-2-3-6-4-7(10)5-8(11)9(6)12/h2,4-5,12H,1,3H2.
What are the key properties of 4-bromo-2-chloro-6-prop-2-enylphenol?
4-bromo-2-chloro-6-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 4-bromo-2-chloro-6-prop-2-enylphenol is sourced from PubChem (CID 54848779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).