7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene

C11H15N — CID 163627326

IUPAC7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCC1c2ccncc2C1CC
InChIInChI=1S/C11H15N/c1-3-8-9(4-2)11-7-12-6-5-10(8)11/h5-9H,3-4H2,1-2H3
InChIKeyHTCWIGUWAKCLGS-UHFFFAOYSA-N
MW161.25 g/mol
LogP3.08
Rot. Bonds2

About 7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene

7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 163627326) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID163627326
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCC1c2ccncc2C1CC
InChIInChI=1S/C11H15N/c1-3-8-9(4-2)11-7-12-6-5-10(8)11/h5-9H,3-4H2,1-2H3
InChIKeyHTCWIGUWAKCLGS-UHFFFAOYSA-N
XLogP3.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene (CID 163627326) is 7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene is CCC1c2ccncc2C1CC.
What is the InChIKey of 7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is HTCWIGUWAKCLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-3-8-9(4-2)11-7-12-6-5-10(8)11/h5-9H,3-4H2,1-2H3.
What are the key properties of 7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene?
7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 161.25 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diethyl-3-azabicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 163627326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).