3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene

C8H11N — CID 131855311

IUPAC3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene
SMILESCC1=NC2C=CC1CC2
InChIInChI=1S/C8H11N/c1-6-7-2-4-8(9-6)5-3-7/h2,4,7-8H,3,5H2,1H3
InChIKeyPLQOSFTXPLPZPT-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.80
Rot. Bonds

About 3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene

3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene (PubChem CID 131855311) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene
PubChem CID131855311
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene
SMILESCC1=NC2C=CC1CC2
InChIInChI=1S/C8H11N/c1-6-7-2-4-8(9-6)5-3-7/h2,4,7-8H,3,5H2,1H3
InChIKeyPLQOSFTXPLPZPT-UHFFFAOYSA-N
XLogP1.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methyl-2-azabicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of 3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene (CID 131855311) is 3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for 3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for 3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene is CC1=NC2C=CC1CC2.
What is the InChIKey of 3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene?
The InChIKey is PLQOSFTXPLPZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-6-7-2-4-8(9-6)5-3-7/h2,4,7-8H,3,5H2,1H3.
What are the key properties of 3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene?
3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene has a molecular weight of 121.18 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-azabicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 131855311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).