3-azabicyclo[3.2.1]octa-2,6-diene

C7H9N — CID 86038673

IUPAC3-azabicyclo[3.2.1]octa-2,6-diene
SMILESC1=CC2CN=CC1C2
InChIInChI=1S/C7H9N/c1-2-7-3-6(1)4-8-5-7/h1-2,4,6-7H,3,5H2
InChIKeyQPXLMOFDUMQKQW-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.26
Rot. Bonds

About 3-azabicyclo[3.2.1]octa-2,6-diene

3-azabicyclo[3.2.1]octa-2,6-diene (PubChem CID 86038673) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 3-azabicyclo[3.2.1]octa-2,6-diene.

Molecular Properties

Compound Name3-azabicyclo[3.2.1]octa-2,6-diene
PubChem CID86038673
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name3-azabicyclo[3.2.1]octa-2,6-diene
SMILESC1=CC2CN=CC1C2
InChIInChI=1S/C7H9N/c1-2-7-3-6(1)4-8-5-7/h1-2,4,6-7H,3,5H2
InChIKeyQPXLMOFDUMQKQW-UHFFFAOYSA-N
XLogP1.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Azabicyclo[3.2.1]octa-2,6-diene
CID 12471325
2-Azabicyclo[2.2.1]hepta-2,5-diene
CID 15178579
4,5,5a,9a-tetrahydro-3H-2-benzazepine
CID 53961654
2,6,9,9a-tetrahydro-1H-3-benzazepine
CID 54031920
2,5,5a,9a-tetrahydro-1H-3-benzazepine
CID 54189236
4,5,5a,9a-tetrahydro-1H-2-benzazepine
CID 54443574
2,5,9,9a-tetrahydro-1H-3-benzazepine
CID 54493788
3a,6,7,7a-tetrahydro-1H-isoindole
CID 57114703
3a,4,7,7a-tetrahydro-1H-isoindole
CID 69364730
(5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine
CID 91272874
5-Ethenyl-2,3,4,5-tetrahydropyridine
CID 91441485
3,4,6,8a-Tetrahydroisoquinoline
CID 91461835

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.2.1]octa-2,6-diene?
The IUPAC name of 3-azabicyclo[3.2.1]octa-2,6-diene (CID 86038673) is 3-azabicyclo[3.2.1]octa-2,6-diene.
What is the SMILES notation for 3-azabicyclo[3.2.1]octa-2,6-diene?
The canonical SMILES for 3-azabicyclo[3.2.1]octa-2,6-diene is C1=CC2CN=CC1C2.
What is the InChIKey of 3-azabicyclo[3.2.1]octa-2,6-diene?
The InChIKey is QPXLMOFDUMQKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-2-7-3-6(1)4-8-5-7/h1-2,4,6-7H,3,5H2.
What are the key properties of 3-azabicyclo[3.2.1]octa-2,6-diene?
3-azabicyclo[3.2.1]octa-2,6-diene has a molecular weight of 107.16 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.2.1]octa-2,6-diene is sourced from PubChem (CID 86038673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).