5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene

C15H19NO — CID 130457266

IUPAC5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene
SMILESCOC1=CC23C=CN=C(C(C)(C)C)C2C3C=C1
InChIInChI=1S/C15H19NO/c1-14(2,3)13-12-11-6-5-10(17-4)9-15(11,12)7-8-16-13/h5-9,11-12H,1-4H3
InChIKeyFRHBEEQSTNXIIM-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.33
Rot. Bonds1

About 5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene

5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene (PubChem CID 130457266) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene.

Molecular Properties

Compound Name5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene
PubChem CID130457266
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene
SMILESCOC1=CC23C=CN=C(C(C)(C)C)C2C3C=C1
InChIInChI=1S/C15H19NO/c1-14(2,3)13-12-11-6-5-10(17-4)9-15(11,12)7-8-16-13/h5-9,11-12H,1-4H3
InChIKeyFRHBEEQSTNXIIM-UHFFFAOYSA-N
XLogP3.33
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene?
The IUPAC name of 5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene (CID 130457266) is 5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene.
What is the SMILES notation for 5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene?
The canonical SMILES for 5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene is COC1=CC23C=CN=C(C(C)(C)C)C2C3C=C1.
What is the InChIKey of 5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene?
The InChIKey is FRHBEEQSTNXIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-14(2,3)13-12-11-6-5-10(17-4)9-15(11,12)7-8-16-13/h5-9,11-12H,1-4H3.
What are the key properties of 5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene?
5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene has a molecular weight of 229.32 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-10-methoxy-4-azatricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraene is sourced from PubChem (CID 130457266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).