2-[2-(3-aminophenyl)ethynyl]benzonitrile

C15H10N2 — CID 71528038

IUPAC2-[2-(3-aminophenyl)ethynyl]benzonitrile
SMILESN#Cc1ccccc1C#Cc1cccc(N)c1
InChIInChI=1S/C15H10N2/c16-11-14-6-2-1-5-13(14)9-8-12-4-3-7-15(17)10-12/h1-7,10H,17H2
InChIKeyJVCWRZWURQWNFW-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.54
Rot. Bonds

About 2-[2-(3-aminophenyl)ethynyl]benzonitrile

2-[2-(3-aminophenyl)ethynyl]benzonitrile (PubChem CID 71528038) has the molecular formula C15H10N2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)ethynyl]benzonitrile
PubChem CID71528038
Molecular FormulaC15H10N2
Molecular Weight218.26 g/mol
Exact Mass218.08
IUPAC Name2-[2-(3-aminophenyl)ethynyl]benzonitrile
SMILESN#Cc1ccccc1C#Cc1cccc(N)c1
InChIInChI=1S/C15H10N2/c16-11-14-6-2-1-5-13(14)9-8-12-4-3-7-15(17)10-12/h1-7,10H,17H2
InChIKeyJVCWRZWURQWNFW-UHFFFAOYSA-N
XLogP2.54
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(3-aminophenyl)ethynyl]benzonitrile 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-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
3-(4-phenylbuta-1,3-diynyl)aniline
CID 71417965
benzene-1,2-dicarbonitrile;3-methylaniline
CID 175575510
2-amino-5-(2-phenylethynyl)benzonitrile
CID 54411075
2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
CID 102074899
2-amino-6-(2-phenylethynyl)benzonitrile
CID 124707394
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419208
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminophenyl)ethynyl]benzonitrile?
The IUPAC name of 2-[2-(3-aminophenyl)ethynyl]benzonitrile (CID 71528038) is 2-[2-(3-aminophenyl)ethynyl]benzonitrile.
What is the SMILES notation for 2-[2-(3-aminophenyl)ethynyl]benzonitrile?
The canonical SMILES for 2-[2-(3-aminophenyl)ethynyl]benzonitrile is N#Cc1ccccc1C#Cc1cccc(N)c1.
What is the InChIKey of 2-[2-(3-aminophenyl)ethynyl]benzonitrile?
The InChIKey is JVCWRZWURQWNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2/c16-11-14-6-2-1-5-13(14)9-8-12-4-3-7-15(17)10-12/h1-7,10H,17H2.
What are the key properties of 2-[2-(3-aminophenyl)ethynyl]benzonitrile?
2-[2-(3-aminophenyl)ethynyl]benzonitrile has a molecular weight of 218.26 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)ethynyl]benzonitrile is sourced from PubChem (CID 71528038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).