1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene

C11H11BrO — CID 123898528

IUPAC1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene
SMILESC#CC(C)(C)Oc1cccc(Br)c1
InChIInChI=1S/C11H11BrO/c1-4-11(2,3)13-10-7-5-6-9(12)8-10/h1,5-8H,2-3H3
InChIKeyUAYKQWYVNNSSGN-UHFFFAOYSA-N
MW239.11 g/mol
LogP3.24
Rot. Bonds2

About 1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene

1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene (PubChem CID 123898528) has the molecular formula C11H11BrO and a molecular weight of 239.11 g/mol. Its IUPAC name is 1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene.

Molecular Properties

Compound Name1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene
PubChem CID123898528
Molecular FormulaC11H11BrO
Molecular Weight239.11 g/mol
Exact Mass238.00
IUPAC Name1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene
SMILESC#CC(C)(C)Oc1cccc(Br)c1
InChIInChI=1S/C11H11BrO/c1-4-11(2,3)13-10-7-5-6-9(12)8-10/h1,5-8H,2-3H3
InChIKeyUAYKQWYVNNSSGN-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene?
The IUPAC name of 1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene (CID 123898528) is 1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene.
What is the SMILES notation for 1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene?
The canonical SMILES for 1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene is C#CC(C)(C)Oc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene?
The InChIKey is UAYKQWYVNNSSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO/c1-4-11(2,3)13-10-7-5-6-9(12)8-10/h1,5-8H,2-3H3.
What are the key properties of 1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene?
1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene has a molecular weight of 239.11 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene is sourced from PubChem (CID 123898528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).