2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile

C12H9NO — CID 164687276

IUPAC2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile
SMILESN#CCc1ccc(C#CC2CO2)cc1
InChIInChI=1S/C12H9NO/c13-8-7-11-3-1-10(2-4-11)5-6-12-9-14-12/h1-4,12H,7,9H2
InChIKeyJFKZLRLIUBPVSB-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.50
Rot. Bonds1

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

2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile (PubChem CID 164687276) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile
PubChem CID164687276
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile
SMILESN#CCc1ccc(C#CC2CO2)cc1
InChIInChI=1S/C12H9NO/c13-8-7-11-3-1-10(2-4-11)5-6-12-9-14-12/h1-4,12H,7,9H2
InChIKeyJFKZLRLIUBPVSB-UHFFFAOYSA-N
XLogP1.50
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.50
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-(oxiran-2-yl)ethynyl]phenyl]ethanone
CID 164665099
2-(4-hept-1-ynylphenyl)acetonitrile
CID 25221721
4-[4-(cyanomethyl)phenyl]but-3-ynamide
CID 170473077
2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile
CID 175369356
2-(4-hydroxyphenyl)acetonitrile
CID 26548
2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile
CID 84788971
2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile
CID 25221722
2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile
CID 43422058
2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile
CID 21431782
2-(4-cyclopropyloxyphenyl)acetonitrile
CID 84766439
cyclopentyl 4-(cyanomethyl)benzoate
CID 82179698
ethane;2-(4-ethylphenyl)acetonitrile
CID 143828452

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile (CID 164687276) is 2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile is N#CCc1ccc(C#CC2CO2)cc1.
What is the InChIKey of 2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile?
The InChIKey is JFKZLRLIUBPVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO/c13-8-7-11-3-1-10(2-4-11)5-6-12-9-14-12/h1-4,12H,7,9H2.
What are the key properties of 2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile?
2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile has a molecular weight of 183.21 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(oxiran-2-yl)ethynyl]phenyl]acetonitrile is sourced from PubChem (CID 164687276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).