3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol

C20H22Br2O2 — CID 159124897

IUPAC3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol
SMILESC=C(C)Cc1c(O)cccc1Br.C=C(C)Cc1ccc(Br)cc1O
InChIInChI=1S/2C10H11BrO/c1-7(2)5-8-3-4-9(11)6-10(8)12;1-7(2)6-8-9(11)4-3-5-10(8)12/h3-4,6,12H,1,5H2,2H3;3-5,12H,1,6H2,2H3
InChIKeyKGDRMOAKOHGMIR-UHFFFAOYSA-N
MW454.20 g/mol
LogP6.55
Rot. Bonds4

About 3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol

3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol (PubChem CID 159124897) has the molecular formula C20H22Br2O2 and a molecular weight of 454.20 g/mol. Its IUPAC name is 3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol.

Molecular Properties

Compound Name3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol
PubChem CID159124897
Molecular FormulaC20H22Br2O2
Molecular Weight454.20 g/mol
Exact Mass452.00
IUPAC Name3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol
SMILESC=C(C)Cc1c(O)cccc1Br.C=C(C)Cc1ccc(Br)cc1O
InChIInChI=1S/2C10H11BrO/c1-7(2)5-8-3-4-9(11)6-10(8)12;1-7(2)6-8-9(11)4-3-5-10(8)12/h3-4,6,12H,1,5H2,2H3;3-5,12H,1,6H2,2H3
InChIKeyKGDRMOAKOHGMIR-UHFFFAOYSA-N
XLogP6.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.20
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol?
The IUPAC name of 3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol (CID 159124897) is 3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol.
What is the SMILES notation for 3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol?
The canonical SMILES for 3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol is C=C(C)Cc1c(O)cccc1Br.C=C(C)Cc1ccc(Br)cc1O.
What is the InChIKey of 3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol?
The InChIKey is KGDRMOAKOHGMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H11BrO/c1-7(2)5-8-3-4-9(11)6-10(8)12;1-7(2)6-8-9(11)4-3-5-10(8)12/h3-4,6,12H,1,5H2,2H3;3-5,12H,1,6H2,2H3.
What are the key properties of 3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol?
3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol has a molecular weight of 454.20 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-methylprop-2-enyl)phenol;5-bromo-2-(2-methylprop-2-enyl)phenol is sourced from PubChem (CID 159124897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).