3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile

C15H9ClN2 — CID 54585281

IUPAC3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile
SMILESCc1ccc(C#Cc2cc(Cl)cc(C#N)c2)nc1
InChIInChI=1S/C15H9ClN2/c1-11-2-4-15(18-10-11)5-3-12-6-13(9-17)8-14(16)7-12/h2,4,6-8,10H,1H3
InChIKeyZVYCURFJPLDNOC-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.31
Rot. Bonds

About 3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile

3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile (PubChem CID 54585281) has the molecular formula C15H9ClN2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile
PubChem CID54585281
Molecular FormulaC15H9ClN2
Molecular Weight252.70 g/mol
Exact Mass252.05
IUPAC Name3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile
SMILESCc1ccc(C#Cc2cc(Cl)cc(C#N)c2)nc1
InChIInChI=1S/C15H9ClN2/c1-11-2-4-15(18-10-11)5-3-12-6-13(9-17)8-14(16)7-12/h2,4,6-8,10H,1H3
InChIKeyZVYCURFJPLDNOC-UHFFFAOYSA-N
XLogP3.31
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.31
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-(5-methyl-2-pyridinyl)ethynyl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile (CID 54585281) is 3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile is Cc1ccc(C#Cc2cc(Cl)cc(C#N)c2)nc1.
What is the InChIKey of 3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile?
The InChIKey is ZVYCURFJPLDNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2/c1-11-2-4-15(18-10-11)5-3-12-6-13(9-17)8-14(16)7-12/h2,4,6-8,10H,1H3.
What are the key properties of 3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile?
3-chloro-5-[2-(5-methyl-2-pyridinyl)ethynyl]benzonitrile has a molecular weight of 252.70 g/mol, XLogP of 3.31, 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-(5-methyl-2-pyridinyl)ethynyl]benzonitrile is sourced from PubChem (CID 54585281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).