1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone

C12H10O2 — CID 164665099

IUPAC1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#CC2CO2)cc1
InChIInChI=1S/C12H10O2/c1-9(13)11-5-2-10(3-6-11)4-7-12-8-14-12/h2-3,5-6,12H,8H2,1H3
InChIKeyRWLHTJHTXRLTHZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.64
Rot. Bonds1

About 1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone

1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone (PubChem CID 164665099) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone
PubChem CID164665099
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#CC2CO2)cc1
InChIInChI=1S/C12H10O2/c1-9(13)11-5-2-10(3-6-11)4-7-12-8-14-12/h2-3,5-6,12H,8H2,1H3
InChIKeyRWLHTJHTXRLTHZ-UHFFFAOYSA-N
XLogP1.64
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[4-[2-(oxolan-2-yl)ethynyl]phenyl]ethanone
CID 102141437
1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
3-(4-acetylphenyl)prop-2-ynenitrile;ethane
CID 162756022
2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile
CID 164687276
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone
CID 135171701
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one
CID 12036013
methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate
CID 166558967
1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone
CID 166960702

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone (CID 164665099) is 1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone is CC(=O)c1ccc(C#CC2CO2)cc1.
What is the InChIKey of 1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone?
The InChIKey is RWLHTJHTXRLTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2/c1-9(13)11-5-2-10(3-6-11)4-7-12-8-14-12/h2-3,5-6,12H,8H2,1H3.
What are the key properties of 1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone?
1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone has a molecular weight of 186.21 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 164665099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).