5-bromo-2-tert-butylphenol

C10H13BrO — CID 10331382

IUPAC5-bromo-2-tert-butylphenol
SMILESCC(C)(C)c1ccc(Br)cc1O
InChIInChI=1S/C10H13BrO/c1-10(2,3)8-5-4-7(11)6-9(8)12/h4-6,12H,1-3H3
InChIKeyWVASYFONLONAQS-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.45
Rot. Bonds

About 5-bromo-2-tert-butylphenol

5-bromo-2-tert-butylphenol (PubChem CID 10331382) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 5-bromo-2-tert-butylphenol.

Molecular Properties

Compound Name5-bromo-2-tert-butylphenol
PubChem CID10331382
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name5-bromo-2-tert-butylphenol
SMILESCC(C)(C)c1ccc(Br)cc1O
InChIInChI=1S/C10H13BrO/c1-10(2,3)8-5-4-7(11)6-9(8)12/h4-6,12H,1-3H3
InChIKeyWVASYFONLONAQS-UHFFFAOYSA-N
XLogP3.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butylphenol?
The IUPAC name of 5-bromo-2-tert-butylphenol (CID 10331382) is 5-bromo-2-tert-butylphenol.
What is the SMILES notation for 5-bromo-2-tert-butylphenol?
The canonical SMILES for 5-bromo-2-tert-butylphenol is CC(C)(C)c1ccc(Br)cc1O.
What is the InChIKey of 5-bromo-2-tert-butylphenol?
The InChIKey is WVASYFONLONAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-10(2,3)8-5-4-7(11)6-9(8)12/h4-6,12H,1-3H3.
What are the key properties of 5-bromo-2-tert-butylphenol?
5-bromo-2-tert-butylphenol has a molecular weight of 229.12 g/mol, XLogP of 3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butylphenol is sourced from PubChem (CID 10331382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).