3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile

C14H7ClN2 — CID 54585282

IUPAC3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile
SMILESN#Cc1cc(Cl)cc(C#Cc2ccccn2)c1
InChIInChI=1S/C14H7ClN2/c15-13-8-11(7-12(9-13)10-16)4-5-14-3-1-2-6-17-14/h1-3,6-9H
InChIKeyROJRIPXOEQUZDO-UHFFFAOYSA-N
MW238.68 g/mol
LogP3.01
Rot. Bonds

About 3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile

3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile (PubChem CID 54585282) has the molecular formula C14H7ClN2 and a molecular weight of 238.68 g/mol. Its IUPAC name is 3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile
PubChem CID54585282
Molecular FormulaC14H7ClN2
Molecular Weight238.68 g/mol
Exact Mass238.03
IUPAC Name3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile
SMILESN#Cc1cc(Cl)cc(C#Cc2ccccn2)c1
InChIInChI=1S/C14H7ClN2/c15-13-8-11(7-12(9-13)10-16)4-5-14-3-1-2-6-17-14/h1-3,6-9H
InChIKeyROJRIPXOEQUZDO-UHFFFAOYSA-N
XLogP3.01
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile?
The IUPAC name of 3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile (CID 54585282) is 3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile.
What is the SMILES notation for 3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile?
The canonical SMILES for 3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile is N#Cc1cc(Cl)cc(C#Cc2ccccn2)c1.
What is the InChIKey of 3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile?
The InChIKey is ROJRIPXOEQUZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2/c15-13-8-11(7-12(9-13)10-16)4-5-14-3-1-2-6-17-14/h1-3,6-9H.
What are the key properties of 3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile?
3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile has a molecular weight of 238.68 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-pyridin-2-ylethynyl)benzonitrile is sourced from PubChem (CID 54585282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).