3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine

C14H20N2 — CID 67593424

IUPAC3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine
SMILESC1=CCCCCC(C2=NN=CCCCC2)=C1
InChIInChI=1S/C14H20N2/c1-2-5-9-13(10-6-3-1)14-11-7-4-8-12-15-16-14/h2,5,9,12H,1,3-4,6-8,10-11H2
InChIKeyHXXQCMWWSSSFRH-UHFFFAOYSA-N
MW216.33 g/mol
LogP4.04
Rot. Bonds1

About 3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine

3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine (PubChem CID 67593424) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine.

Molecular Properties

Compound Name3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine
PubChem CID67593424
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine
SMILESC1=CCCCCC(C2=NN=CCCCC2)=C1
InChIInChI=1S/C14H20N2/c1-2-5-9-13(10-6-3-1)14-11-7-4-8-12-15-16-14/h2,5,9,12H,1,3-4,6-8,10-11H2
InChIKeyHXXQCMWWSSSFRH-UHFFFAOYSA-N
XLogP4.04
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine?
The IUPAC name of 3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine (CID 67593424) is 3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine.
What is the SMILES notation for 3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine?
The canonical SMILES for 3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine is C1=CCCCCC(C2=NN=CCCCC2)=C1.
What is the InChIKey of 3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine?
The InChIKey is HXXQCMWWSSSFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-2-5-9-13(10-6-3-1)14-11-7-4-8-12-15-16-14/h2,5,9,12H,1,3-4,6-8,10-11H2.
What are the key properties of 3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine?
3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine has a molecular weight of 216.33 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloocta-1,3-dien-1-yl-4,5,6,7-tetrahydrodiazocine is sourced from PubChem (CID 67593424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).