8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C8H4N4O — CID 164813039

IUPAC8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1cc2oc3nccnc3c2nn1
InChIInChI=1S/C8H4N4O/c1-2-11-12-6-5(1)13-8-7(6)9-3-4-10-8/h1-4H
InChIKeyAWORLTKXEOZLPE-UHFFFAOYSA-N
MW172.15 g/mol
LogP1.17
Rot. Bonds

About 8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 164813039) has the molecular formula C8H4N4O and a molecular weight of 172.15 g/mol. Its IUPAC name is 8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID164813039
Molecular FormulaC8H4N4O
Molecular Weight172.15 g/mol
Exact Mass172.04
IUPAC Name8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1cc2oc3nccnc3c2nn1
InChIInChI=1S/C8H4N4O/c1-2-11-12-6-5(1)13-8-7(6)9-3-4-10-8/h1-4H
InChIKeyAWORLTKXEOZLPE-UHFFFAOYSA-N
XLogP1.17
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 164813039) is 8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is c1cc2oc3nccnc3c2nn1.
What is the InChIKey of 8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is AWORLTKXEOZLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4O/c1-2-11-12-6-5(1)13-8-7(6)9-3-4-10-8/h1-4H.
What are the key properties of 8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 172.15 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 164813039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).