2-bromo-6-prop-2-enylphenol

C9H9BrO — CID 13218645

IUPAC2-bromo-6-prop-2-enylphenol
SMILESC=CCc1cccc(Br)c1O
InChIInChI=1S/C9H9BrO/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,11H,1,4H2
InChIKeyPTJOFMJOMTXHGU-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.88
Rot. Bonds2

About 2-bromo-6-prop-2-enylphenol

2-bromo-6-prop-2-enylphenol (PubChem CID 13218645) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 2-bromo-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-bromo-6-prop-2-enylphenol
PubChem CID13218645
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name2-bromo-6-prop-2-enylphenol
SMILESC=CCc1cccc(Br)c1O
InChIInChI=1S/C9H9BrO/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,11H,1,4H2
InChIKeyPTJOFMJOMTXHGU-UHFFFAOYSA-N
XLogP2.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.88
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 2-bromo-6-prop-2-enylphenol?
The IUPAC name of 2-bromo-6-prop-2-enylphenol (CID 13218645) is 2-bromo-6-prop-2-enylphenol.
What is the SMILES notation for 2-bromo-6-prop-2-enylphenol?
The canonical SMILES for 2-bromo-6-prop-2-enylphenol is C=CCc1cccc(Br)c1O.
What is the InChIKey of 2-bromo-6-prop-2-enylphenol?
The InChIKey is PTJOFMJOMTXHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,11H,1,4H2.
What are the key properties of 2-bromo-6-prop-2-enylphenol?
2-bromo-6-prop-2-enylphenol has a molecular weight of 213.07 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-prop-2-enylphenol is sourced from PubChem (CID 13218645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).