2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine

C16H15NO — CID 71458026

IUPAC2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine
SMILES[3H]C([3H])([3H])OCc1cccc(C#Cc2cccc(C)n2)c1
InChIInChI=1S/C16H15NO/c1-13-5-3-8-16(17-13)10-9-14-6-4-7-15(11-14)12-18-2/h3-8,11H,12H2,1-2H3/i2T3
InChIKeyOCPXWGYPEFSLKQ-BHTRQJOGSA-N
MW243.33 g/mol
LogP2.94
Rot. Bonds3

About 2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine

2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine (PubChem CID 71458026) has the molecular formula C16H15NO and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine
PubChem CID71458026
Molecular FormulaC16H15NO
Molecular Weight243.33 g/mol
Exact Mass243.14
IUPAC Name2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine
SMILES[3H]C([3H])([3H])OCc1cccc(C#Cc2cccc(C)n2)c1
InChIInChI=1S/C16H15NO/c1-13-5-3-8-16(17-13)10-9-14-6-4-7-15(11-14)12-18-2/h3-8,11H,12H2,1-2H3/i2T3
InChIKeyOCPXWGYPEFSLKQ-BHTRQJOGSA-N
XLogP2.94
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.94
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-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine?
The IUPAC name of 2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine (CID 71458026) is 2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine.
What is the SMILES notation for 2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine?
The canonical SMILES for 2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine is [3H]C([3H])([3H])OCc1cccc(C#Cc2cccc(C)n2)c1.
What is the InChIKey of 2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine?
The InChIKey is OCPXWGYPEFSLKQ-BHTRQJOGSA-N. The full InChI is InChI=1S/C16H15NO/c1-13-5-3-8-16(17-13)10-9-14-6-4-7-15(11-14)12-18-2/h3-8,11H,12H2,1-2H3/i2T3.
What are the key properties of 2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine?
2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine has a molecular weight of 243.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-[3-(tritritiomethoxymethyl)phenyl]ethynyl]pyridine is sourced from PubChem (CID 71458026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).