2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine

C13H12ClN — CID 143311533

IUPAC2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine
SMILESCc1cccc(C2=CC=CCC=C2Cl)n1
InChIInChI=1S/C13H12ClN/c1-10-6-5-9-13(15-10)11-7-3-2-4-8-12(11)14/h2-3,5-9H,4H2,1H3
InChIKeyICAQZKJGOOKZFK-UHFFFAOYSA-N
MW217.70 g/mol
LogP3.86
Rot. Bonds1

About 2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine

2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine (PubChem CID 143311533) has the molecular formula C13H12ClN and a molecular weight of 217.70 g/mol. Its IUPAC name is 2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine.

Molecular Properties

Compound Name2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine
PubChem CID143311533
Molecular FormulaC13H12ClN
Molecular Weight217.70 g/mol
Exact Mass217.07
IUPAC Name2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine
SMILESCc1cccc(C2=CC=CCC=C2Cl)n1
InChIInChI=1S/C13H12ClN/c1-10-6-5-9-13(15-10)11-7-3-2-4-8-12(11)14/h2-3,5-9H,4H2,1H3
InChIKeyICAQZKJGOOKZFK-UHFFFAOYSA-N
XLogP3.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine?
The IUPAC name of 2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine (CID 143311533) is 2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine.
What is the SMILES notation for 2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine?
The canonical SMILES for 2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine is Cc1cccc(C2=CC=CCC=C2Cl)n1.
What is the InChIKey of 2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine?
The InChIKey is ICAQZKJGOOKZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN/c1-10-6-5-9-13(15-10)11-7-3-2-4-8-12(11)14/h2-3,5-9H,4H2,1H3.
What are the key properties of 2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine?
2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine has a molecular weight of 217.70 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chlorocyclohepta-1,3,6-trien-1-yl)-6-methylpyridine is sourced from PubChem (CID 143311533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).