3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine

C18H16N2O — CID 146576829

IUPAC3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine
SMILESCc1cccc(C#Cc2cncc(O/C=C3\CCN3)c2)c1
InChIInChI=1S/C18H16N2O/c1-14-3-2-4-15(9-14)5-6-16-10-18(12-19-11-16)21-13-17-7-8-20-17/h2-4,9-13,20H,7-8H2,1H3/b17-13+
InChIKeyVFKQLGTXYNSVAU-GHRIWEEISA-N
MW276.34 g/mol
LogP3.00
Rot. Bonds2

About 3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine

3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine (PubChem CID 146576829) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine
PubChem CID146576829
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine
SMILESCc1cccc(C#Cc2cncc(O/C=C3\CCN3)c2)c1
InChIInChI=1S/C18H16N2O/c1-14-3-2-4-15(9-14)5-6-16-10-18(12-19-11-16)21-13-17-7-8-20-17/h2-4,9-13,20H,7-8H2,1H3/b17-13+
InChIKeyVFKQLGTXYNSVAU-GHRIWEEISA-N
XLogP3.00
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine?
The IUPAC name of 3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine (CID 146576829) is 3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine.
What is the SMILES notation for 3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine?
The canonical SMILES for 3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine is Cc1cccc(C#Cc2cncc(O/C=C3\CCN3)c2)c1.
What is the InChIKey of 3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine?
The InChIKey is VFKQLGTXYNSVAU-GHRIWEEISA-N. The full InChI is InChI=1S/C18H16N2O/c1-14-3-2-4-15(9-14)5-6-16-10-18(12-19-11-16)21-13-17-7-8-20-17/h2-4,9-13,20H,7-8H2,1H3/b17-13+.
What are the key properties of 3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine?
3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine has a molecular weight of 276.34 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-azetidin-2-ylidenemethoxy]-5-[2-(3-methylphenyl)ethynyl]pyridine is sourced from PubChem (CID 146576829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).