5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene

C12H11NO — CID 88616385

IUPAC5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene
SMILESCCC12C=Cc3ccccc3N=C1O2
InChIInChI=1S/C12H11NO/c1-2-12-8-7-9-5-3-4-6-10(9)13-11(12)14-12/h3-8H,2H2,1H3
InChIKeyQKPHSJSOTPDHFW-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.92
Rot. Bonds1

About 5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene

5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene (PubChem CID 88616385) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene.

Molecular Properties

Compound Name5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene
PubChem CID88616385
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene
SMILESCCC12C=Cc3ccccc3N=C1O2
InChIInChI=1S/C12H11NO/c1-2-12-8-7-9-5-3-4-6-10(9)13-11(12)14-12/h3-8H,2H2,1H3
InChIKeyQKPHSJSOTPDHFW-UHFFFAOYSA-N
XLogP2.92
TPSA24.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene?
The IUPAC name of 5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene (CID 88616385) is 5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene.
What is the SMILES notation for 5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene?
The canonical SMILES for 5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene is CCC12C=Cc3ccccc3N=C1O2.
What is the InChIKey of 5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene?
The InChIKey is QKPHSJSOTPDHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-2-12-8-7-9-5-3-4-6-10(9)13-11(12)14-12/h3-8H,2H2,1H3.
What are the key properties of 5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene?
5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene has a molecular weight of 185.23 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-oxa-2-azatricyclo[6.4.0.03,5]dodeca-1(12),2,6,8,10-pentaene is sourced from PubChem (CID 88616385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).