2-amino-5-(2-phenylethynyl)benzonitrile

C15H10N2 — CID 54411075

IUPAC2-amino-5-(2-phenylethynyl)benzonitrile
SMILESN#Cc1cc(C#Cc2ccccc2)ccc1N
InChIInChI=1S/C15H10N2/c16-11-14-10-13(8-9-15(14)17)7-6-12-4-2-1-3-5-12/h1-5,8-10H,17H2
InChIKeyVUEJEHJVMVAHBF-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.54
Rot. Bonds

About 2-amino-5-(2-phenylethynyl)benzonitrile

2-amino-5-(2-phenylethynyl)benzonitrile (PubChem CID 54411075) has the molecular formula C15H10N2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-amino-5-(2-phenylethynyl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(2-phenylethynyl)benzonitrile
PubChem CID54411075
Molecular FormulaC15H10N2
Molecular Weight218.26 g/mol
Exact Mass218.08
IUPAC Name2-amino-5-(2-phenylethynyl)benzonitrile
SMILESN#Cc1cc(C#Cc2ccccc2)ccc1N
InChIInChI=1S/C15H10N2/c16-11-14-10-13(8-9-15(14)17)7-6-12-4-2-1-3-5-12/h1-5,8-10H,17H2
InChIKeyVUEJEHJVMVAHBF-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-phenylethynyl)benzonitrile?
The IUPAC name of 2-amino-5-(2-phenylethynyl)benzonitrile (CID 54411075) is 2-amino-5-(2-phenylethynyl)benzonitrile.
What is the SMILES notation for 2-amino-5-(2-phenylethynyl)benzonitrile?
The canonical SMILES for 2-amino-5-(2-phenylethynyl)benzonitrile is N#Cc1cc(C#Cc2ccccc2)ccc1N.
What is the InChIKey of 2-amino-5-(2-phenylethynyl)benzonitrile?
The InChIKey is VUEJEHJVMVAHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2/c16-11-14-10-13(8-9-15(14)17)7-6-12-4-2-1-3-5-12/h1-5,8-10H,17H2.
What are the key properties of 2-amino-5-(2-phenylethynyl)benzonitrile?
2-amino-5-(2-phenylethynyl)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-amino-5-(2-phenylethynyl)benzonitrile is sourced from PubChem (CID 54411075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).