(1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene

C15H11NO2 — CID 54000776

IUPAC(1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene
SMILESC1=COON=c2cccc/c2=c2\ccccc2=C1
InChIInChI=1S/C15H11NO2/c1-2-8-13-12(6-1)7-5-11-17-18-16-15-10-4-3-9-14(13)15/h1-11H/b11-5?,12-7?,14-13-,16-15?
InChIKeyKLKYFHAAYVOWMG-PMMHKTHWSA-N
MW237.26 g/mol
LogP1.76
Rot. Bonds

About (1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene

(1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene (PubChem CID 54000776) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is (1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene.

Molecular Properties

Compound Name(1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene
PubChem CID54000776
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name(1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene
SMILESC1=COON=c2cccc/c2=c2\ccccc2=C1
InChIInChI=1S/C15H11NO2/c1-2-8-13-12(6-1)7-5-11-17-18-16-15-10-4-3-9-14(13)15/h1-11H/b11-5?,12-7?,14-13-,16-15?
InChIKeyKLKYFHAAYVOWMG-PMMHKTHWSA-N
XLogP1.76
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene?
The IUPAC name of (1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene (CID 54000776) is (1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene.
What is the SMILES notation for (1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene?
The canonical SMILES for (1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene is C1=COON=c2cccc/c2=c2\ccccc2=C1.
What is the InChIKey of (1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene?
The InChIKey is KLKYFHAAYVOWMG-PMMHKTHWSA-N. The full InChI is InChI=1S/C15H11NO2/c1-2-8-13-12(6-1)7-5-11-17-18-16-15-10-4-3-9-14(13)15/h1-11H/b11-5?,12-7?,14-13-,16-15?.
What are the key properties of (1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene?
(1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene has a molecular weight of 237.26 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene is sourced from PubChem (CID 54000776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).