2-[4-(2-phenylethynyl)phenyl]propanenitrile

C17H13N — CID 138979818

IUPAC2-[4-(2-phenylethynyl)phenyl]propanenitrile
SMILESCC(C#N)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C17H13N/c1-14(13-18)17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-12,14H,1H3
InChIKeyREBNWDAROYMVJE-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.71
Rot. Bonds1

About 2-[4-(2-phenylethynyl)phenyl]propanenitrile

2-[4-(2-phenylethynyl)phenyl]propanenitrile (PubChem CID 138979818) has the molecular formula C17H13N and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[4-(2-phenylethynyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-[4-(2-phenylethynyl)phenyl]propanenitrile
PubChem CID138979818
Molecular FormulaC17H13N
Molecular Weight231.30 g/mol
Exact Mass231.10
IUPAC Name2-[4-(2-phenylethynyl)phenyl]propanenitrile
SMILESCC(C#N)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C17H13N/c1-14(13-18)17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-12,14H,1H3
InChIKeyREBNWDAROYMVJE-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-phenylpropanenitrile
CID 91366777
4-[(3R)-3-phenylbut-1-ynyl]benzonitrile
CID 138911176
1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
(2S)-2-(4-iodophenyl)propanenitrile
CID 135394754
1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
CID 132575783
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
CID 53349236
2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile
CID 84781478
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one
CID 69456780
2-phenylethynylbenzene;hydrofluoride
CID 158259923

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylethynyl)phenyl]propanenitrile?
The IUPAC name of 2-[4-(2-phenylethynyl)phenyl]propanenitrile (CID 138979818) is 2-[4-(2-phenylethynyl)phenyl]propanenitrile.
What is the SMILES notation for 2-[4-(2-phenylethynyl)phenyl]propanenitrile?
The canonical SMILES for 2-[4-(2-phenylethynyl)phenyl]propanenitrile is CC(C#N)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 2-[4-(2-phenylethynyl)phenyl]propanenitrile?
The InChIKey is REBNWDAROYMVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N/c1-14(13-18)17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-12,14H,1H3.
What are the key properties of 2-[4-(2-phenylethynyl)phenyl]propanenitrile?
2-[4-(2-phenylethynyl)phenyl]propanenitrile has a molecular weight of 231.30 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylethynyl)phenyl]propanenitrile is sourced from PubChem (CID 138979818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).