2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane

C11H9BrO — CID 24806403

IUPAC2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane
SMILESCC1(C#Cc2ccc(Br)cc2)CO1
InChIInChI=1S/C11H9BrO/c1-11(8-13-11)7-6-9-2-4-10(12)5-3-9/h2-5H,8H2,1H3
InChIKeyBIVPWXWKTIUIQW-UHFFFAOYSA-N
MW237.10 g/mol
LogP2.59
Rot. Bonds

About 2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane

2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane (PubChem CID 24806403) has the molecular formula C11H9BrO and a molecular weight of 237.10 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane
PubChem CID24806403
Molecular FormulaC11H9BrO
Molecular Weight237.10 g/mol
Exact Mass235.98
IUPAC Name2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane
SMILESCC1(C#Cc2ccc(Br)cc2)CO1
InChIInChI=1S/C11H9BrO/c1-11(8-13-11)7-6-9-2-4-10(12)5-3-9/h2-5H,8H2,1H3
InChIKeyBIVPWXWKTIUIQW-UHFFFAOYSA-N
XLogP2.59
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-bromophenyl)ethynyl]-1,1,3,3-tetramethyl-2H-indene
CID 102028478
bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene
CID 141228523
CID 164681430
CID 164681430
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 67492225
1-bromo-4-(4-prop-1-ynylphenyl)benzene
CID 19013796
azane;1,4-dibromobenzene
CID 175259215
1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 59747509
2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane
CID 14721523
2-[(4-bromophenyl)methyl]-2,4,4-trimethyl-1,3-oxazolidine
CID 117228653
1-[2-(4-bromophenyl)ethynyl]-3,3-dideuterio-7-oxabicyclo[4.1.0]heptan-2-one
CID 102499349
1-bromo-4-(2-ethylsulfanylethynyl)benzene
CID 71614363

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane?
The IUPAC name of 2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane (CID 24806403) is 2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane.
What is the SMILES notation for 2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane?
The canonical SMILES for 2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane is CC1(C#Cc2ccc(Br)cc2)CO1.
What is the InChIKey of 2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane?
The InChIKey is BIVPWXWKTIUIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO/c1-11(8-13-11)7-6-9-2-4-10(12)5-3-9/h2-5H,8H2,1H3.
What are the key properties of 2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane?
2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane has a molecular weight of 237.10 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane is sourced from PubChem (CID 24806403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).