2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine

C15H13NO — CID 5311462

IUPAC2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine
SMILESCOc1cccc(C#Cc2cccc(C)n2)c1
InChIInChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3
InChIKeySTDHINPODVHROK-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.80
Rot. Bonds1

About 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine

2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine (PubChem CID 5311462) has the molecular formula C15H13NO and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine
PubChem CID5311462
Molecular FormulaC15H13NO
Molecular Weight223.27 g/mol
Exact Mass223.10
IUPAC Name2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine
SMILESCOc1cccc(C#Cc2cccc(C)n2)c1
InChIInChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3
InChIKeySTDHINPODVHROK-UHFFFAOYSA-N
XLogP2.80
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.80
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 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine (CID 5311462) is 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine is COc1cccc(C#Cc2cccc(C)n2)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine?
The InChIKey is STDHINPODVHROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3.
What are the key properties of 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine?
2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine has a molecular weight of 223.27 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine is sourced from PubChem (CID 5311462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).