(1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene

C8H14N2 — CID 123665162

IUPAC(1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene
SMILESC1=CC[C@H]2CN[C@@H](C1)CN2
InChIInChI=1S/C8H14N2/c1-2-4-8-6-9-7(3-1)5-10-8/h1-2,7-10H,3-6H2/t7-,8-/m0/s1
InChIKeyYGAVFEBUQRAMBI-YUMQZZPRSA-N
MW138.21 g/mol
LogP0.27
Rot. Bonds

About (1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene

(1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene (PubChem CID 123665162) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is (1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene.

Molecular Properties

Compound Name(1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene
PubChem CID123665162
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name(1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene
SMILESC1=CC[C@H]2CN[C@@H](C1)CN2
InChIInChI=1S/C8H14N2/c1-2-4-8-6-9-7(3-1)5-10-8/h1-2,7-10H,3-6H2/t7-,8-/m0/s1
InChIKeyYGAVFEBUQRAMBI-YUMQZZPRSA-N
XLogP0.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.27
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 (1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene?
The IUPAC name of (1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene (CID 123665162) is (1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene.
What is the SMILES notation for (1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene?
The canonical SMILES for (1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene is C1=CC[C@H]2CN[C@@H](C1)CN2.
What is the InChIKey of (1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene?
The InChIKey is YGAVFEBUQRAMBI-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H14N2/c1-2-4-8-6-9-7(3-1)5-10-8/h1-2,7-10H,3-6H2/t7-,8-/m0/s1.
What are the key properties of (1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene?
(1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene has a molecular weight of 138.21 g/mol, XLogP of 0.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene is sourced from PubChem (CID 123665162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).