3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene

C12H11NO — CID 45112902

IUPAC3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene
SMILESc1ccc2c(c1)CCCc1cnoc1-2
InChIInChI=1S/C12H11NO/c1-2-7-11-9(4-1)5-3-6-10-8-13-14-12(10)11/h1-2,4,7-8H,3,5-6H2
InChIKeyIQMPUTJYLARDMR-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.83
Rot. Bonds

About 3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene

3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene (PubChem CID 45112902) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene.

Molecular Properties

Compound Name3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene
PubChem CID45112902
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene
SMILESc1ccc2c(c1)CCCc1cnoc1-2
InChIInChI=1S/C12H11NO/c1-2-7-11-9(4-1)5-3-6-10-8-13-14-12(10)11/h1-2,4,7-8H,3,5-6H2
InChIKeyIQMPUTJYLARDMR-UHFFFAOYSA-N
XLogP2.83
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene?
The IUPAC name of 3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene (CID 45112902) is 3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene.
What is the SMILES notation for 3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene?
The canonical SMILES for 3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene is c1ccc2c(c1)CCCc1cnoc1-2.
What is the InChIKey of 3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene?
The InChIKey is IQMPUTJYLARDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-2-7-11-9(4-1)5-3-6-10-8-13-14-12(10)11/h1-2,4,7-8H,3,5-6H2.
What are the key properties of 3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene?
3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene has a molecular weight of 185.23 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene is sourced from PubChem (CID 45112902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).