3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile

C17H13BrN2 — CID 172852599

IUPAC3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile
SMILESCN(C)c1ccc(C#N)cc1C#Cc1ccccc1Br
InChIInChI=1S/C17H13BrN2/c1-20(2)17-10-7-13(12-19)11-15(17)9-8-14-5-3-4-6-16(14)18/h3-7,10-11H,1-2H3
InChIKeyYGPPZNWYXYHNGU-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.79
Rot. Bonds1

About 3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile

3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile (PubChem CID 172852599) has the molecular formula C17H13BrN2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile
PubChem CID172852599
Molecular FormulaC17H13BrN2
Molecular Weight325.21 g/mol
Exact Mass324.03
IUPAC Name3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile
SMILESCN(C)c1ccc(C#N)cc1C#Cc1ccccc1Br
InChIInChI=1S/C17H13BrN2/c1-20(2)17-10-7-13(12-19)11-15(17)9-8-14-5-3-4-6-16(14)18/h3-7,10-11H,1-2H3
InChIKeyYGPPZNWYXYHNGU-UHFFFAOYSA-N
XLogP3.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile?
The IUPAC name of 3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile (CID 172852599) is 3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile.
What is the SMILES notation for 3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile?
The canonical SMILES for 3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile is CN(C)c1ccc(C#N)cc1C#Cc1ccccc1Br.
What is the InChIKey of 3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile?
The InChIKey is YGPPZNWYXYHNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2/c1-20(2)17-10-7-13(12-19)11-15(17)9-8-14-5-3-4-6-16(14)18/h3-7,10-11H,1-2H3.
What are the key properties of 3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile?
3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile has a molecular weight of 325.21 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile is sourced from PubChem (CID 172852599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).