2,6-dibromo-4-pent-4-ynylphenol

C11H10Br2O — CID 102046835

IUPAC2,6-dibromo-4-pent-4-ynylphenol
SMILESC#CCCCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H10Br2O/c1-2-3-4-5-8-6-9(12)11(14)10(13)7-8/h1,6-7,14H,3-5H2
InChIKeyKBPIFNWUBVQFIG-UHFFFAOYSA-N
MW318.01 g/mol
LogP3.87
Rot. Bonds3

About 2,6-dibromo-4-pent-4-ynylphenol

2,6-dibromo-4-pent-4-ynylphenol (PubChem CID 102046835) has the molecular formula C11H10Br2O and a molecular weight of 318.01 g/mol. Its IUPAC name is 2,6-dibromo-4-pent-4-ynylphenol.

Molecular Properties

Compound Name2,6-dibromo-4-pent-4-ynylphenol
PubChem CID102046835
Molecular FormulaC11H10Br2O
Molecular Weight318.01 g/mol
Exact Mass315.91
IUPAC Name2,6-dibromo-4-pent-4-ynylphenol
SMILESC#CCCCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H10Br2O/c1-2-3-4-5-8-6-9(12)11(14)10(13)7-8/h1,6-7,14H,3-5H2
InChIKeyKBPIFNWUBVQFIG-UHFFFAOYSA-N
XLogP3.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.01
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Tetrabromobisphenol A
CID 6618
Tribromobisphenol A
CID 80801
p-Cresol, 2,6-dibromo-
CID 17078
2-Bromo-4-methylphenol
CID 23109
2,6-Dibromo-4-phenylphenol
CID 243556
2-Bromo-4-phenylphenol
CID 27297
2-Bromo-4-tert-butylphenol
CID 75147
2,4-Dibromo-6-methylphenol
CID 11861
2-Bromo-4,6-dimethylphenol
CID 299976
2,6-dibromo-4-((E)-2-phenylethenyl)phenol
CID 25129137
4,4'-Methylenebis[2,6-dibromophenol]
CID 89069
2,4-Dibromo-6-tert-butylphenol
CID 719757

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-pent-4-ynylphenol?
The IUPAC name of 2,6-dibromo-4-pent-4-ynylphenol (CID 102046835) is 2,6-dibromo-4-pent-4-ynylphenol.
What is the SMILES notation for 2,6-dibromo-4-pent-4-ynylphenol?
The canonical SMILES for 2,6-dibromo-4-pent-4-ynylphenol is C#CCCCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-pent-4-ynylphenol?
The InChIKey is KBPIFNWUBVQFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O/c1-2-3-4-5-8-6-9(12)11(14)10(13)7-8/h1,6-7,14H,3-5H2.
What are the key properties of 2,6-dibromo-4-pent-4-ynylphenol?
2,6-dibromo-4-pent-4-ynylphenol has a molecular weight of 318.01 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-pent-4-ynylphenol is sourced from PubChem (CID 102046835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).