7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene

C9H13N — CID 89138898

IUPAC7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene
SMILESCCC1C2C=CC=NC1C2
InChIInChI=1S/C9H13N/c1-2-8-7-4-3-5-10-9(8)6-7/h3-5,7-9H,2,6H2,1H3
InChIKeyBIYBFSVZLBNDOO-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.04
Rot. Bonds1

About 7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene

7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene (PubChem CID 89138898) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene.

Molecular Properties

Compound Name7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene
PubChem CID89138898
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene
SMILESCCC1C2C=CC=NC1C2
InChIInChI=1S/C9H13N/c1-2-8-7-4-3-5-10-9(8)6-7/h3-5,7-9H,2,6H2,1H3
InChIKeyBIYBFSVZLBNDOO-UHFFFAOYSA-N
XLogP2.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene?
The IUPAC name of 7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene (CID 89138898) is 7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene.
What is the SMILES notation for 7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene?
The canonical SMILES for 7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene is CCC1C2C=CC=NC1C2.
What is the InChIKey of 7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene?
The InChIKey is BIYBFSVZLBNDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-8-7-4-3-5-10-9(8)6-7/h3-5,7-9H,2,6H2,1H3.
What are the key properties of 7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene?
7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene has a molecular weight of 135.21 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-azabicyclo[4.1.1]octa-2,4-diene is sourced from PubChem (CID 89138898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).