3,9-diazabicyclo[3.3.1]non-6-ene

C7H12N2 — CID 67239375

IUPAC3,9-diazabicyclo[3.3.1]non-6-ene
SMILESC1=CC2CNCC(C1)N2
InChIInChI=1S/C7H12N2/c1-2-6-4-8-5-7(3-1)9-6/h1-2,6-9H,3-5H2
InChIKeyZUNDCPXIFDESLB-UHFFFAOYSA-N
MW124.19 g/mol
LogP-0.12
Rot. Bonds

About 3,9-diazabicyclo[3.3.1]non-6-ene

3,9-diazabicyclo[3.3.1]non-6-ene (PubChem CID 67239375) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 3,9-diazabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name3,9-diazabicyclo[3.3.1]non-6-ene
PubChem CID67239375
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name3,9-diazabicyclo[3.3.1]non-6-ene
SMILESC1=CC2CNCC(C1)N2
InChIInChI=1S/C7H12N2/c1-2-6-4-8-5-7(3-1)9-6/h1-2,6-9H,3-5H2
InChIKeyZUNDCPXIFDESLB-UHFFFAOYSA-N
XLogP-0.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
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 3,9-diazabicyclo[3.3.1]non-6-ene?
The IUPAC name of 3,9-diazabicyclo[3.3.1]non-6-ene (CID 67239375) is 3,9-diazabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 3,9-diazabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 3,9-diazabicyclo[3.3.1]non-6-ene is C1=CC2CNCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[3.3.1]non-6-ene?
The InChIKey is ZUNDCPXIFDESLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-2-6-4-8-5-7(3-1)9-6/h1-2,6-9H,3-5H2.
What are the key properties of 3,9-diazabicyclo[3.3.1]non-6-ene?
3,9-diazabicyclo[3.3.1]non-6-ene has a molecular weight of 124.19 g/mol, XLogP of -0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 67239375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).