5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine

C13H15N — CID 164946676

IUPAC5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine
SMILESC1=C(c2ccc3c(c2)CC3)CNCC1
InChIInChI=1S/C13H15N/c1-2-13(9-14-7-1)12-6-4-10-3-5-11(10)8-12/h2,4,6,8,14H,1,3,5,7,9H2
InChIKeyMOJPEWKNYNURQQ-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.16
Rot. Bonds1

About 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine

5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine (PubChem CID 164946676) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine
PubChem CID164946676
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine
SMILESC1=C(c2ccc3c(c2)CC3)CNCC1
InChIInChI=1S/C13H15N/c1-2-13(9-14-7-1)12-6-4-10-3-5-11(10)8-12/h2,4,6,8,14H,1,3,5,7,9H2
InChIKeyMOJPEWKNYNURQQ-UHFFFAOYSA-N
XLogP2.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine (CID 164946676) is 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine is C1=C(c2ccc3c(c2)CC3)CNCC1.
What is the InChIKey of 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is MOJPEWKNYNURQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-2-13(9-14-7-1)12-6-4-10-3-5-11(10)8-12/h2,4,6,8,14H,1,3,5,7,9H2.
What are the key properties of 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine?
5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 185.27 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 164946676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).