4-(2-ethynylphenyl)benzonitrile

C15H9N — CID 176507905

IUPAC4-(2-ethynylphenyl)benzonitrile
SMILESC#Cc1ccccc1-c1ccc(C#N)cc1
InChIInChI=1S/C15H9N/c1-2-13-5-3-4-6-15(13)14-9-7-12(11-16)8-10-14/h1,3-10H
InChIKeyQMMPAQQLLQKWIZ-UHFFFAOYSA-N
MW203.24 g/mol
LogP3.21
Rot. Bonds1

About 4-(2-ethynylphenyl)benzonitrile

4-(2-ethynylphenyl)benzonitrile (PubChem CID 176507905) has the molecular formula C15H9N and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(2-ethynylphenyl)benzonitrile.

Molecular Properties

Compound Name4-(2-ethynylphenyl)benzonitrile
PubChem CID176507905
Molecular FormulaC15H9N
Molecular Weight203.24 g/mol
Exact Mass203.07
IUPAC Name4-(2-ethynylphenyl)benzonitrile
SMILESC#Cc1ccccc1-c1ccc(C#N)cc1
InChIInChI=1S/C15H9N/c1-2-13-5-3-4-6-15(13)14-9-7-12(11-16)8-10-14/h1,3-10H
InChIKeyQMMPAQQLLQKWIZ-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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Related Compounds

1-ethyl-4-(2-ethynylphenyl)benzene
CID 142217203
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
2-ethynylbenzonitrile
CID 11116074
2-(4-cyanophenyl)benzoic acid
CID 2757952
4-(2-chloro-4-ethynylphenyl)benzonitrile
CID 176507912
2-(4-chlorophenyl)benzonitrile;hydrochloride
CID 175053913
azulene-6-carbonitrile
CID 91533837
4-(2-phenylselanylphenyl)benzonitrile
CID 86233851
4-(2-methylsulfonylphenyl)benzonitrile
CID 22323113
4-(2-cyanophenyl)benzenesulfinic acid
CID 166940723
4-anthracen-1-ylbenzonitrile
CID 151714314

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethynylphenyl)benzonitrile?
The IUPAC name of 4-(2-ethynylphenyl)benzonitrile (CID 176507905) is 4-(2-ethynylphenyl)benzonitrile.
What is the SMILES notation for 4-(2-ethynylphenyl)benzonitrile?
The canonical SMILES for 4-(2-ethynylphenyl)benzonitrile is C#Cc1ccccc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-ethynylphenyl)benzonitrile?
The InChIKey is QMMPAQQLLQKWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N/c1-2-13-5-3-4-6-15(13)14-9-7-12(11-16)8-10-14/h1,3-10H.
What are the key properties of 4-(2-ethynylphenyl)benzonitrile?
4-(2-ethynylphenyl)benzonitrile 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 4-(2-ethynylphenyl)benzonitrile is sourced from PubChem (CID 176507905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).