3-ethynyl-2-phenylbenzonitrile

C15H9N — CID 174660644

IUPAC3-ethynyl-2-phenylbenzonitrile
SMILESC#Cc1cccc(C#N)c1-c1ccccc1
InChIInChI=1S/C15H9N/c1-2-12-9-6-10-14(11-16)15(12)13-7-4-3-5-8-13/h1,3-10H
InChIKeyGUVJISQSLCEBGR-UHFFFAOYSA-N
MW203.24 g/mol
LogP3.21
Rot. Bonds1

About 3-ethynyl-2-phenylbenzonitrile

3-ethynyl-2-phenylbenzonitrile (PubChem CID 174660644) has the molecular formula C15H9N and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-ethynyl-2-phenylbenzonitrile.

Molecular Properties

Compound Name3-ethynyl-2-phenylbenzonitrile
PubChem CID174660644
Molecular FormulaC15H9N
Molecular Weight203.24 g/mol
Exact Mass203.07
IUPAC Name3-ethynyl-2-phenylbenzonitrile
SMILESC#Cc1cccc(C#N)c1-c1ccccc1
InChIInChI=1S/C15H9N/c1-2-12-9-6-10-14(11-16)15(12)13-7-4-3-5-8-13/h1,3-10H
InChIKeyGUVJISQSLCEBGR-UHFFFAOYSA-N
XLogP3.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-phenylbenzonitrile?
The IUPAC name of 3-ethynyl-2-phenylbenzonitrile (CID 174660644) is 3-ethynyl-2-phenylbenzonitrile.
What is the SMILES notation for 3-ethynyl-2-phenylbenzonitrile?
The canonical SMILES for 3-ethynyl-2-phenylbenzonitrile is C#Cc1cccc(C#N)c1-c1ccccc1.
What is the InChIKey of 3-ethynyl-2-phenylbenzonitrile?
The InChIKey is GUVJISQSLCEBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N/c1-2-12-9-6-10-14(11-16)15(12)13-7-4-3-5-8-13/h1,3-10H.
What are the key properties of 3-ethynyl-2-phenylbenzonitrile?
3-ethynyl-2-phenylbenzonitrile has a molecular weight of 203.24 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-phenylbenzonitrile is sourced from PubChem (CID 174660644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).