4-(2-chloro-4-ethynylphenyl)benzonitrile

C15H8ClN — CID 176507912

IUPAC4-(2-chloro-4-ethynylphenyl)benzonitrile
SMILESC#Cc1ccc(-c2ccc(C#N)cc2)c(Cl)c1
InChIInChI=1S/C15H8ClN/c1-2-11-5-8-14(15(16)9-11)13-6-3-12(10-17)4-7-13/h1,3-9H
InChIKeyCKTNMKNVNVYTQV-UHFFFAOYSA-N
MW237.69 g/mol
LogP3.86
Rot. Bonds1

About 4-(2-chloro-4-ethynylphenyl)benzonitrile

4-(2-chloro-4-ethynylphenyl)benzonitrile (PubChem CID 176507912) has the molecular formula C15H8ClN and a molecular weight of 237.69 g/mol. Its IUPAC name is 4-(2-chloro-4-ethynylphenyl)benzonitrile.

Molecular Properties

Compound Name4-(2-chloro-4-ethynylphenyl)benzonitrile
PubChem CID176507912
Molecular FormulaC15H8ClN
Molecular Weight237.69 g/mol
Exact Mass237.03
IUPAC Name4-(2-chloro-4-ethynylphenyl)benzonitrile
SMILESC#Cc1ccc(-c2ccc(C#N)cc2)c(Cl)c1
InChIInChI=1S/C15H8ClN/c1-2-11-5-8-14(15(16)9-11)13-6-3-12(10-17)4-7-13/h1,3-9H
InChIKeyCKTNMKNVNVYTQV-UHFFFAOYSA-N
XLogP3.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.86
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 4-(2-chloro-4-ethynylphenyl)benzonitrile?
The IUPAC name of 4-(2-chloro-4-ethynylphenyl)benzonitrile (CID 176507912) is 4-(2-chloro-4-ethynylphenyl)benzonitrile.
What is the SMILES notation for 4-(2-chloro-4-ethynylphenyl)benzonitrile?
The canonical SMILES for 4-(2-chloro-4-ethynylphenyl)benzonitrile is C#Cc1ccc(-c2ccc(C#N)cc2)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-ethynylphenyl)benzonitrile?
The InChIKey is CKTNMKNVNVYTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN/c1-2-11-5-8-14(15(16)9-11)13-6-3-12(10-17)4-7-13/h1,3-9H.
What are the key properties of 4-(2-chloro-4-ethynylphenyl)benzonitrile?
4-(2-chloro-4-ethynylphenyl)benzonitrile has a molecular weight of 237.69 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-ethynylphenyl)benzonitrile is sourced from PubChem (CID 176507912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).