8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene

C9H7N3O — CID 89036077

IUPAC8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene
SMILESc1cc2c(cn1)OCn1ccnc1-2
InChIInChI=1S/C9H7N3O/c1-2-10-5-8-7(1)9-11-3-4-12(9)6-13-8/h1-5H,6H2
InChIKeyDOLPBZBGPKPHRT-UHFFFAOYSA-N
MW173.18 g/mol
LogP1.29
Rot. Bonds

About 8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene

8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene (PubChem CID 89036077) has the molecular formula C9H7N3O and a molecular weight of 173.18 g/mol. Its IUPAC name is 8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene.

Molecular Properties

Compound Name8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene
PubChem CID89036077
Molecular FormulaC9H7N3O
Molecular Weight173.18 g/mol
Exact Mass173.06
IUPAC Name8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene
SMILESc1cc2c(cn1)OCn1ccnc1-2
InChIInChI=1S/C9H7N3O/c1-2-10-5-8-7(1)9-11-3-4-12(9)6-13-8/h1-5H,6H2
InChIKeyDOLPBZBGPKPHRT-UHFFFAOYSA-N
XLogP1.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene?
The IUPAC name of 8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene (CID 89036077) is 8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene.
What is the SMILES notation for 8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene?
The canonical SMILES for 8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene is c1cc2c(cn1)OCn1ccnc1-2.
What is the InChIKey of 8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene?
The InChIKey is DOLPBZBGPKPHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c1-2-10-5-8-7(1)9-11-3-4-12(9)6-13-8/h1-5H,6H2.
What are the key properties of 8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene?
8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene has a molecular weight of 173.18 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-3,6,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene is sourced from PubChem (CID 89036077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).