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

C9H9NO — CID 123777355

IUPAC3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCCOc1ccc2c(c1)=CN=2
InChIInChI=1S/C9H9NO/c1-2-11-8-3-4-9-7(5-8)6-10-9/h3-6H,2H2,1H3
InChIKeyVGBJYVVPBCLNFV-UHFFFAOYSA-N
MW147.18 g/mol
LogP0.46
Rot. Bonds2

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

3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 123777355) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID123777355
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCCOc1ccc2c(c1)=CN=2
InChIInChI=1S/C9H9NO/c1-2-11-8-3-4-9-7(5-8)6-10-9/h3-6H,2H2,1H3
InChIKeyVGBJYVVPBCLNFV-UHFFFAOYSA-N
XLogP0.46
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 123777355) is 3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is CCOc1ccc2c(c1)=CN=2.
What is the InChIKey of 3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is VGBJYVVPBCLNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-2-11-8-3-4-9-7(5-8)6-10-9/h3-6H,2H2,1H3.
What are the key properties of 3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene has a molecular weight of 147.18 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 123777355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).