5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine

C13H13NO — CID 142352024

IUPAC5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine
SMILESCc1ccc(OC2=CCC=CC=C2)cn1
InChIInChI=1S/C13H13NO/c1-11-8-9-13(10-14-11)15-12-6-4-2-3-5-7-12/h2-4,6-10H,5H2,1H3
InChIKeyHSOSEXFMIWYAEH-UHFFFAOYSA-N
MW199.25 g/mol
LogP3.17
Rot. Bonds2

About 5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine

5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine (PubChem CID 142352024) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine.

Molecular Properties

Compound Name5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine
PubChem CID142352024
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine
SMILESCc1ccc(OC2=CCC=CC=C2)cn1
InChIInChI=1S/C13H13NO/c1-11-8-9-13(10-14-11)15-12-6-4-2-3-5-7-12/h2-4,6-10H,5H2,1H3
InChIKeyHSOSEXFMIWYAEH-UHFFFAOYSA-N
XLogP3.17
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine?
The IUPAC name of 5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine (CID 142352024) is 5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine.
What is the SMILES notation for 5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine?
The canonical SMILES for 5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine is Cc1ccc(OC2=CCC=CC=C2)cn1.
What is the InChIKey of 5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine?
The InChIKey is HSOSEXFMIWYAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-11-8-9-13(10-14-11)15-12-6-4-2-3-5-7-12/h2-4,6-10H,5H2,1H3.
What are the key properties of 5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine?
5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine has a molecular weight of 199.25 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohepta-1,4,6-trien-1-yloxy-2-methylpyridine is sourced from PubChem (CID 142352024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).