2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane

C13H22N2 — CID 169176705

IUPAC2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane
SMILESC1=CC(N2CC3CC2CN3)=CCC1.CC
InChIInChI=1S/C11H16N2.C2H6/c1-2-4-10(5-3-1)13-8-9-6-11(13)7-12-9;1-2/h2,4-5,9,11-12H,1,3,6-8H2;1-2H3
InChIKeyZPMSRBCAQJGEJK-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.29
Rot. Bonds1

About 2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane

2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane (PubChem CID 169176705) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane
PubChem CID169176705
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane
SMILESC1=CC(N2CC3CC2CN3)=CCC1.CC
InChIInChI=1S/C11H16N2.C2H6/c1-2-4-10(5-3-1)13-8-9-6-11(13)7-12-9;1-2/h2,4-5,9,11-12H,1,3,6-8H2;1-2H3
InChIKeyZPMSRBCAQJGEJK-UHFFFAOYSA-N
XLogP2.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane (CID 169176705) is 2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane is C1=CC(N2CC3CC2CN3)=CCC1.CC.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane?
The InChIKey is ZPMSRBCAQJGEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2.C2H6/c1-2-4-10(5-3-1)13-8-9-6-11(13)7-12-9;1-2/h2,4-5,9,11-12H,1,3,6-8H2;1-2H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane?
2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane has a molecular weight of 206.33 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-2,5-diazabicyclo[2.2.1]heptane;ethane is sourced from PubChem (CID 169176705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).