3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine

C16H28N2 — CID 77181484

IUPAC3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine
SMILESC1=C(C2CCCCCC/N=N\2)CCCCCCC1
InChIInChI=1S/C16H28N2/c1-2-4-8-12-15(11-7-3-1)16-13-9-5-6-10-14-17-18-16/h11,16H,1-10,12-14H2/b15-11?,18-17-
InChIKeyVDECQBAHMQSLLJ-SOCDUDDGSA-N
MW248.41 g/mol
LogP5.44
Rot. Bonds1

About 3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine

3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine (PubChem CID 77181484) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine.

Molecular Properties

Compound Name3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine
PubChem CID77181484
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine
SMILESC1=C(C2CCCCCC/N=N\2)CCCCCCC1
InChIInChI=1S/C16H28N2/c1-2-4-8-12-15(11-7-3-1)16-13-9-5-6-10-14-17-18-16/h11,16H,1-10,12-14H2/b15-11?,18-17-
InChIKeyVDECQBAHMQSLLJ-SOCDUDDGSA-N
XLogP5.44
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine?
The IUPAC name of 3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine (CID 77181484) is 3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine.
What is the SMILES notation for 3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine?
The canonical SMILES for 3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine is C1=C(C2CCCCCC/N=N\2)CCCCCCC1.
What is the InChIKey of 3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine?
The InChIKey is VDECQBAHMQSLLJ-SOCDUDDGSA-N. The full InChI is InChI=1S/C16H28N2/c1-2-4-8-12-15(11-7-3-1)16-13-9-5-6-10-14-17-18-16/h11,16H,1-10,12-14H2/b15-11?,18-17-.
What are the key properties of 3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine?
3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine has a molecular weight of 248.41 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclononen-1-yl)-4,5,6,7,8,9-hexahydro-3H-diazonine is sourced from PubChem (CID 77181484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).