3-bromo-2-(3-chloroprop-1-enyl)phenol

C9H8BrClO — CID 169478503

IUPAC3-bromo-2-(3-chloroprop-1-enyl)phenol
SMILESOc1cccc(Br)c1C=CCCl
InChIInChI=1S/C9H8BrClO/c10-8-4-1-5-9(12)7(8)3-2-6-11/h1-5,12H,6H2
InChIKeyDUUXGAFRTGTUFF-UHFFFAOYSA-N
MW247.52 g/mol
LogP3.41
Rot. Bonds2

About 3-bromo-2-(3-chloroprop-1-enyl)phenol

3-bromo-2-(3-chloroprop-1-enyl)phenol (PubChem CID 169478503) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 3-bromo-2-(3-chloroprop-1-enyl)phenol.

Molecular Properties

Compound Name3-bromo-2-(3-chloroprop-1-enyl)phenol
PubChem CID169478503
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name3-bromo-2-(3-chloroprop-1-enyl)phenol
SMILESOc1cccc(Br)c1C=CCCl
InChIInChI=1S/C9H8BrClO/c10-8-4-1-5-9(12)7(8)3-2-6-11/h1-5,12H,6H2
InChIKeyDUUXGAFRTGTUFF-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3-chloroprop-1-enyl)phenol?
The IUPAC name of 3-bromo-2-(3-chloroprop-1-enyl)phenol (CID 169478503) is 3-bromo-2-(3-chloroprop-1-enyl)phenol.
What is the SMILES notation for 3-bromo-2-(3-chloroprop-1-enyl)phenol?
The canonical SMILES for 3-bromo-2-(3-chloroprop-1-enyl)phenol is Oc1cccc(Br)c1C=CCCl.
What is the InChIKey of 3-bromo-2-(3-chloroprop-1-enyl)phenol?
The InChIKey is DUUXGAFRTGTUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO/c10-8-4-1-5-9(12)7(8)3-2-6-11/h1-5,12H,6H2.
What are the key properties of 3-bromo-2-(3-chloroprop-1-enyl)phenol?
3-bromo-2-(3-chloroprop-1-enyl)phenol has a molecular weight of 247.52 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-chloroprop-1-enyl)phenol is sourced from PubChem (CID 169478503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).