5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene

C14H15NO — CID 137242106

IUPAC5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene
SMILESCCO/C1=N/C=CC2=CC=CC=C(C=C1)C2
InChIInChI=1S/C14H15NO/c1-2-16-14-8-7-12-5-3-4-6-13(11-12)9-10-15-14/h3-10H,2,11H2,1H3/b8-7?,10-9?,12-7?,13-9?,14-8?,15-10?,15-14+
InChIKeyKLHQIGKXPXYUMQ-APUCEVEPSA-N
MW213.28 g/mol
LogP3.32
Rot. Bonds1

About 5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene

5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene (PubChem CID 137242106) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene
PubChem CID137242106
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene
SMILESCCO/C1=N/C=CC2=CC=CC=C(C=C1)C2
InChIInChI=1S/C14H15NO/c1-2-16-14-8-7-12-5-3-4-6-13(11-12)9-10-15-14/h3-10H,2,11H2,1H3/b8-7?,10-9?,12-7?,13-9?,14-8?,15-10?,15-14+
InChIKeyKLHQIGKXPXYUMQ-APUCEVEPSA-N
XLogP3.32
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of 5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene (CID 137242106) is 5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for 5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for 5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene is CCO/C1=N/C=CC2=CC=CC=C(C=C1)C2.
What is the InChIKey of 5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene?
The InChIKey is KLHQIGKXPXYUMQ-APUCEVEPSA-N. The full InChI is InChI=1S/C14H15NO/c1-2-16-14-8-7-12-5-3-4-6-13(11-12)9-10-15-14/h3-10H,2,11H2,1H3/b8-7?,10-9?,12-7?,13-9?,14-8?,15-10?,15-14+.
What are the key properties of 5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene?
5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene has a molecular weight of 213.28 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 137242106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).