2-methyl-3-(2-phenylethynyl)oxirane

C11H10O — CID 539078

IUPAC2-methyl-3-(2-phenylethynyl)oxirane
SMILESCC1OC1C#Cc1ccccc1
InChIInChI=1S/C11H10O/c1-9-11(12-9)8-7-10-5-3-2-4-6-10/h2-6,9,11H,1H3
InChIKeyNJBKIKLACZOPFB-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.83
Rot. Bonds

About 2-methyl-3-(2-phenylethynyl)oxirane

2-methyl-3-(2-phenylethynyl)oxirane (PubChem CID 539078) has the molecular formula C11H10O and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-methyl-3-(2-phenylethynyl)oxirane.

Molecular Properties

Compound Name2-methyl-3-(2-phenylethynyl)oxirane
PubChem CID539078
Molecular FormulaC11H10O
Molecular Weight158.20 g/mol
Exact Mass158.07
IUPAC Name2-methyl-3-(2-phenylethynyl)oxirane
SMILESCC1OC1C#Cc1ccccc1
InChIInChI=1S/C11H10O/c1-9-11(12-9)8-7-10-5-3-2-4-6-10/h2-6,9,11H,1H3
InChIKeyNJBKIKLACZOPFB-UHFFFAOYSA-N
XLogP1.83
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-phenylethynyl)oxirane?
The IUPAC name of 2-methyl-3-(2-phenylethynyl)oxirane (CID 539078) is 2-methyl-3-(2-phenylethynyl)oxirane.
What is the SMILES notation for 2-methyl-3-(2-phenylethynyl)oxirane?
The canonical SMILES for 2-methyl-3-(2-phenylethynyl)oxirane is CC1OC1C#Cc1ccccc1.
What is the InChIKey of 2-methyl-3-(2-phenylethynyl)oxirane?
The InChIKey is NJBKIKLACZOPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O/c1-9-11(12-9)8-7-10-5-3-2-4-6-10/h2-6,9,11H,1H3.
What are the key properties of 2-methyl-3-(2-phenylethynyl)oxirane?
2-methyl-3-(2-phenylethynyl)oxirane has a molecular weight of 158.20 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-phenylethynyl)oxirane is sourced from PubChem (CID 539078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).