3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile

C15H9IN2 — CID 54582380

IUPAC3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile
SMILESCc1cccc(C#Cc2cc(I)cc(C#N)c2)n1
InChIInChI=1S/C15H9IN2/c1-11-3-2-4-15(18-11)6-5-12-7-13(10-17)9-14(16)8-12/h2-4,7-9H,1H3
InChIKeyYHTXJRZMHVUSFD-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.27
Rot. Bonds

About 3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile

3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile (PubChem CID 54582380) has the molecular formula C15H9IN2 and a molecular weight of 344.16 g/mol. Its IUPAC name is 3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile
PubChem CID54582380
Molecular FormulaC15H9IN2
Molecular Weight344.16 g/mol
Exact Mass343.98
IUPAC Name3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile
SMILESCc1cccc(C#Cc2cc(I)cc(C#N)c2)n1
InChIInChI=1S/C15H9IN2/c1-11-3-2-4-15(18-11)6-5-12-7-13(10-17)9-14(16)8-12/h2-4,7-9H,1H3
InChIKeyYHTXJRZMHVUSFD-UHFFFAOYSA-N
XLogP3.27
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile?
The IUPAC name of 3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile (CID 54582380) is 3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile.
What is the SMILES notation for 3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile?
The canonical SMILES for 3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile is Cc1cccc(C#Cc2cc(I)cc(C#N)c2)n1.
What is the InChIKey of 3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile?
The InChIKey is YHTXJRZMHVUSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9IN2/c1-11-3-2-4-15(18-11)6-5-12-7-13(10-17)9-14(16)8-12/h2-4,7-9H,1H3.
What are the key properties of 3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile?
3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile has a molecular weight of 344.16 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile is sourced from PubChem (CID 54582380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).