3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile

C20H16N2 — CID 134843592

IUPAC3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile
SMILESN#CCCc1ccccc1C#Cc1ccccc1CCC#N
InChIInChI=1S/C20H16N2/c21-15-5-11-17-7-1-3-9-19(17)13-14-20-10-4-2-8-18(20)12-6-16-22/h1-4,7-10H,5-6,11-12H2
InChIKeyXJJJXUDSCVYOBO-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.00
Rot. Bonds4

About 3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile

3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile (PubChem CID 134843592) has the molecular formula C20H16N2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile
PubChem CID134843592
Molecular FormulaC20H16N2
Molecular Weight284.36 g/mol
Exact Mass284.13
IUPAC Name3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile
SMILESN#CCCc1ccccc1C#Cc1ccccc1CCC#N
InChIInChI=1S/C20H16N2/c21-15-5-11-17-7-1-3-9-19(17)13-14-20-10-4-2-8-18(20)12-6-16-22/h1-4,7-10H,5-6,11-12H2
InChIKeyXJJJXUDSCVYOBO-UHFFFAOYSA-N
XLogP4.00
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(cyanomethyl)phenyl]propanenitrile
CID 55267785
3-(2-ethylphenyl)propanenitrile
CID 66922465
3-(2-cyanoethyl)-2-hydroxybenzonitrile
CID 130865836
1-but-3-ynyl-2-[4-(2-but-3-ynylphenyl)buta-1,3-diynyl]benzene
CID 134836669
3-[2-(2-methylphenyl)phenyl]propanenitrile
CID 90950416
3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile
CID 121212690
3-(2-ethoxyphenyl)propanenitrile
CID 53434291
3-[2-(4-bromophenyl)phenyl]propanenitrile
CID 22565261
3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 53434364
2-(2-bromoethyl)benzonitrile
CID 57227888
propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 163942227
3-[2-(2,2-difluoroethylsulfanyl)phenyl]propanenitrile
CID 84791480

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile?
The IUPAC name of 3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile (CID 134843592) is 3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile.
What is the SMILES notation for 3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile?
The canonical SMILES for 3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile is N#CCCc1ccccc1C#Cc1ccccc1CCC#N.
What is the InChIKey of 3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile?
The InChIKey is XJJJXUDSCVYOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2/c21-15-5-11-17-7-1-3-9-19(17)13-14-20-10-4-2-8-18(20)12-6-16-22/h1-4,7-10H,5-6,11-12H2.
What are the key properties of 3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile?
3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile has a molecular weight of 284.36 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile is sourced from PubChem (CID 134843592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).