2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene

C9H6N4O — CID 18325730

IUPAC2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene
SMILESc1ncc2c(n1)Oc1ncncc1C2
InChIInChI=1S/C9H6N4O/c1-6-2-10-4-12-8(6)14-9-7(1)3-11-5-13-9/h2-5H,1H2
InChIKeyZFZISQKTYNFFLP-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.96
Rot. Bonds

About 2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene

2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene (PubChem CID 18325730) has the molecular formula C9H6N4O and a molecular weight of 186.17 g/mol. Its IUPAC name is 2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene
PubChem CID18325730
Molecular FormulaC9H6N4O
Molecular Weight186.17 g/mol
Exact Mass186.05
IUPAC Name2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene
SMILESc1ncc2c(n1)Oc1ncncc1C2
InChIInChI=1S/C9H6N4O/c1-6-2-10-4-12-8(6)14-9-7(1)3-11-5-13-9/h2-5H,1H2
InChIKeyZFZISQKTYNFFLP-UHFFFAOYSA-N
XLogP0.96
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene?
The IUPAC name of 2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene (CID 18325730) is 2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene.
What is the SMILES notation for 2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene?
The canonical SMILES for 2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene is c1ncc2c(n1)Oc1ncncc1C2.
What is the InChIKey of 2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene?
The InChIKey is ZFZISQKTYNFFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O/c1-6-2-10-4-12-8(6)14-9-7(1)3-11-5-13-9/h2-5H,1H2.
What are the key properties of 2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene?
2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene has a molecular weight of 186.17 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene is sourced from PubChem (CID 18325730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).